m-Nitrotoluene - Standard for GC , CAS No.99-08-1

CAS: 99-08-1 Cat. No.: N105606 Molecular Weight: 137.14 Beilstein Registry Number: 1906910 EC Number: 202-728-6
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GRADE & PURITY Standard for GC ? GC reference standard — characterized compound for calibrating GC methods. Use to build calibration curves and verify GC quantitation.
Synonyms
29A9W826KQ | SMR000677943 | UN 1664 | UNII-29A9W826KQ | m-Nitrotoluene, liquid or solid | N0274 | BDBM50008563 | meta-Nitrotoluol | NCGC00090732-04 | SCHEMBL19334362 | Tox21_202435 | 3-Nitrotoluene, 99% | DTXSID5021831 | NCGC00090732-03 | Nitrotoluene, m-
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N105606-5ml
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Why this grade

Standard for GC Standard for GC for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 30 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

Synonyms
29A9W826KQ | SMR000677943 | UN 1664 | UNII-29A9W826KQ | m-Nitrotoluene, liquid or solid | N0274 | BDBM50008563 | meta-Nitrotoluol | NCGC00090732-04 | SCHEMBL19334362 | Tox21_202435 | 3-Nitrotoluene, 99% | DTXSID5021831 | NCGC00090732-03 | Nitrotoluene, m-
Specifications & Purity
Standard for GC
Storage
Room temperature
Shipped In
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This product requires cold chain shipping. Ground and other economy services are not available.
Grade
Standard for GC
Names and Identifiers
Canonical SmilesCC1=CC(=CC=C1)[N+](=O)[O-]
IUPAC Name1-methyl-3-nitrobenzene
InChIKeyQZYHIOPPLUPUJF-UHFFFAOYSA-N
INCHI1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3
Isomeric SMILES CC1=CC(=CC=C1)[N+](=O)[O-]
WGK Germany 2
RTECS XT2975000
UN Number 1664
Packing Group II
Molecular Weight 137.14
Beilstein 1906910
Reaxy-Rn 1906910
Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1906910&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

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✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

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📊 Datasheet

Quick-reference summary of product specifications and applications.

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

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Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassBenzenoids
ClassBenzene and substituted derivatives
SubclassNitrobenzenes
Intermediate Tree Nodes Not available
Direct ParentNitrobenzenes
Alternative Parents Nitrotoluenes  Nitroaromatic compounds  Propargyl-type 1,3-dipolar organic compounds  Organic oxoazanium compounds  Organopnictogen compounds  Organonitrogen compounds  Organic oxides  Hydrocarbon derivatives  
Molecular FrameworkAromatic homomonocyclic compounds
Substituents Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Toluene - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
External Descriptors a small molecule
3D Structure
Interactive Chemical Structure Model





Associated Targets(Human)
ACHE Tclin Acetylcholinesterase (1 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ACHE Tclin Acetylcholinesterase (18204 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GMNN Tbio Geminin (128009 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Associated Targets(non-human)
Plasmodium falciparum (966862 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mechanisms of Action
Certificates(CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

2 results found

Lot NumberCertificate TypeDateItem
G2213076Certificate of AnalysisJan 20, 2026 N105606
G2213074Certificate of AnalysisJun 23, 2022 N105606
Chemical and Physical Properties
Freezing Point(°C)16 °C
Refractive Index1.54
Flash Point(°F)208 °F
Flash Point(°C)98 °C
Boil Point(°C)232°C
Melt Point(°C)16 °C
Molecular Weight137.140 g/mol
XLogP32.400
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass137.048 Da
Monoisotopic Mass137.048 Da
Topological Polar Surface Area45.800 Ų
Heavy Atom Count10
Formal Charge0
Complexity130.000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
Documents & Articles
Citations of This Product
References
1. Song Jing, Cui Yongjin, Wang Yujun, Wang Kai, Deng Jian, Luo Guangsheng.  (2023)  Accurate determination of the kinetics of toluene nitration in a liquid–liquid microflow system.  Journal of Flow Chemistry,  13  (3): (311-323).  [PMID:] [10.1007/s41981-023-00271-3]
2. Jiale Wu, Liguo Wang, Shuang Xu, Yan Cao, Ziqiang Han, Huiquan Li.  (2023)  Sequential hydrogenation of nitroaromatics to alicyclic amines via highly-dispersed Ru–Pd nanoparticles anchored on air-exfoliated C3N4 nanosheets.  RSC Advances,  13  (3): (2024-2035).  [PMID:36712606] [10.1039/D2RA07612H]
3. Guo Pan, Zhan Yuzhong, Yang Yanliang, Lu Tianliang.  (2022)  Preparation of COFs Supported Pd as an Efficient Catalyst for the Hydrogenation of Aromatic Nitro.  CATALYSIS LETTERS,  152  (12): (3725-3732).  [PMID:] [10.1007/s10562-022-03941-4]
4. Hongbo Yu, Chunzheng Wu, Shiwei Wang, Tong Li, Hongfeng Yin.  (2021)  Transition Metal Oxide-Modified Ir Nanoparticles Supported on SBA-15 Silica for Selective Hydrogenation of Substituted Nitroaromatics.  ACS Applied Nano Materials,      [PMID:] [10.1021/acsanm.1c01164]
5. Binbin Feng, Qionghao Xu, Xiaoxue Wu, Chunlin Ye, Yanghe Fu, De-Li Chen, Fumin Zhang, Weidong Zhu.  (2021)  MOF-derived N-doped carbon composites embedded with Fe/Fe3C nanoparticles as highly chemoselective and stable catalysts for catalytic transfer hydrogenation of nitroarenes.  APPLIED SURFACE SCIENCE,      [PMID:] [10.1016/j.apsusc.2021.149837]
6. Xiaoliang Ren, Shufang Wang, Xiaoshu Ding, Dongsheng Zhang, Yanji Wang.  (2021)  Preparation and catalytic performance of active metal sintered membrane reactor anchored with Pt atoms.  RSC Advances,  11  (5): (2848-2853).  [PMID:35424253] [10.1039/D0RA10175C]
7. Zhang Qianchun, Liang Junyi, Zhao Li, Wang Yan, Zheng Yuguo, Wu Yun, Jiang Li.  (2020)  Synthesis of Novel Fluorescent Carbon Quantum Dots From Rosa roxburghii for Rapid and Highly Selective Detection of o-nitrophenol and Cellular Imaging.  Frontiers in Chemistry,      [PMID:32850674] [10.3389/fchem.2020.00665]
8. Xuexi Chen, Jiahui Shen, Mei Wan, Ming Gao, Lina Yue.  (2020)  Comparative study on flame retardancy of multiple solid super acids-containing epoxy resin composites.  Materials Today Communications,      [PMID:] [10.1016/j.mtcomm.2020.101436]
9. Qiuyang Zhang, Caiyun Xu, Hongfeng Yin, Shenghu Zhou.  (2019)  Enhanced Catalytic Hydrogenation Performance of Rh-Co2O3 Heteroaggregate Nanostructures by in Situ Transformation of Rh@Co Core–Shell Nanoparticles.  ACS Omega,      [PMID:31858069] [10.1021/acsomega.9b03340]
10. Jingyun Huang, Bo Yang, Jinian Shu, Zuojian Zhang, Zhen Li, Kui Jiang.  (2019)  Kinetic Understanding of the Ultrahigh Ionization Efficiencies (up to 28%) of Excited-State CH2Cl2-Induced Associative Ionization: A Case Study with Nitro Compounds.  ANALYTICAL CHEMISTRY,      [PMID:30841695] [10.1021/acs.analchem.8b04813]
11. Hongbo Yu, Weiqiang Tang, Kaijie Li, Shuangliang Zhao, Hongfeng Yin, Shenghu Zhou.  (2019)  Enhanced Catalytic Performance for Hydrogenation of Substituted Nitroaromatics over Ir-Based Bimetallic Nanocatalysts.  ACS Applied Materials & Interfaces,      [PMID:30674185] [10.1021/acsami.8b19056]
12. YaoYao Qu, Guojuan Ren, Liying Yu, Baoya Zhu, Fang Chai, Lihua Chen.  (2018)  The carbon dots as colorimetric and fluorescent dual-readout probe for 2-nitrophenol and 4-nitrophenol detection.  JOURNAL OF LUMINESCENCE,      [PMID:] [10.1016/j.jlumin.2018.12.017]
13. Dongxing Zhen, Gaohong He, Xinlong Xu, Xiaoming Yan, Naixu Du, Xue Gong, Tiantian Li, Yan Dai, Xuemei Wu.  (2018)  Simultaneous enhancement of proton conductivity and methanol resistance of sulfonated poly(phthalazinone ether sulfone ketone)/superacid sulfated zirconia composite membranes for direct methanol fuel cells.  JOURNAL OF APPLIED POLYMER SCIENCE,  135  (42): (46758).  [PMID:] [10.1002/app.46758]
14. Shiqiao Wang, Guohan Sun, Zuanguang Chen, Yawen Liang, Qing Zhou, Yufang Pan, Haiyun Zhai.  (2017)  Constructing a novel composite of molecularly imprinted polymer-coated AuNPs electrochemical sensor for the determination of 3-nitrotyrosine.  ELECTROCHIMICA ACTA,      [PMID:] [10.1016/j.electacta.2017.11.033]
15. Weijun Kong, Xiaoning Zhao, Qiuju Zhu, Lingfeng Gao, Hua Cui.  (2017)  Highly Chemiluminescent Magnetic Beads for Label-Free Sensing of 2,4,6-Trinitrotoluene.  ANALYTICAL CHEMISTRY,      [PMID:28551993] [10.1021/acs.analchem.7b01111]
16. Miaomiao Liu, Weiqiang Tang, Zhaohui Xie, Hongbo Yu, Hongfeng Yin, Yisheng Xu, Shuangliang Zhao, Shenghu Zhou.  (2017)  Design of Highly Efficient Pt-SnO2 Hydrogenation Nanocatalysts using Pt@Sn Core–Shell Nanoparticles.  ACS Catalysis,      [PMID:] [10.1021/acscatal.6b03109]
17. Ying Duan, Min Zheng, Dongmi Li, Dongsheng Deng, Cuicui Wu, Yanliang Yang.  (2017)  Synthesis of Pd/SBA-15 catalyst employing surface-bonded vinyl as a reductant and its application in the hydrogenation of nitroarenes.  RSC Advances,  (6): (3443-3449).  [PMID:] [10.1039/C6RA26811K]
18. Fei Qu, Ping Chen, Shuyun Zhu, Jinmao You.  (2016)  High selectivity of colorimetric detection of p-nitrophenol based on Ag nanoclusters.  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,      [PMID:27579789] [10.1016/j.saa.2016.08.043]
19. Xiaohong Yang, Changxia Li, Meiling Qi, Liangti Qu.  (2016)  Graphene-ZIF8 composite material as stationary phase for high-resolution gas chromatographic separations of aliphatic and aromatic isomers.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:27423773] [10.1016/j.chroma.2016.07.029]
20. Zhang Diming, Zhang Qian, Lu Yanli, Yao Yao, Li Shuang, Jiang Jing, Liu Gang Logan, Liu Qingjun.  (2015)  Peptide Functionalized Nanoplasmonic Sensor for Explosive Detection.  Nano-Micro Letters,  (1): (36-43).  [PMID:30464992] [10.1007/s40820-015-0059-z]
21. Kun Zhang, Ji Ji, Yixin Li, Baohong Liu.  (2014)  Interfacial Self-Assembled Functional Nanoparticle Array: A Facile Surface-Enhanced Raman Scattering Sensor for Specific Detection of Trace Analytes.  ANALYTICAL CHEMISTRY,      [PMID:24915488] [10.1021/ac501383x]
22. Yufen Wang, Yantao Wang, Yongqing Ma, Asma Mohmmad Elsharif, Chen Zhang, Weiran Yang, Christophe Len.  (2024)  A transition-metal-free catalytic reduction of benzylic alcohols and alkenes and N-formylation of nitroarenes mediated by iodide ions and formic acid.  NEW JOURNAL OF CHEMISTRY,      [PMID:] [10.1039/D4NJ03772C]
23. Kefa Sheng, Hongyu Xia, Jianping Ge.  (2024)  Highly dispersed Pd nanoparticles supported by magnetically separable Fe3O4@ SiO2 nanotube for catalytic hydrogenation of nitroaromatics.  JOURNAL OF COLLOID AND INTERFACE SCIENCE,      [PMID:39059282] [10.1016/j.jcis.2024.07.156]
24. Yaqi Qu, Hualiang An, Xinqiang Zhao, Yanji Wang.  (2024)  Insight into the roles of HEPES and ethanol in one-pot preparation of ZrO2@Pt catalyst for efficient selective hydrogenation of nitrobenzene.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2024.153949]
25. Mingyuan Jian, Kecan Dou, Deqiong Xie, Gaomei Tu, Weidong Zhu, Fumin Zhang.  (2024)  Synthesis of MXene supported Co nanoparticle catalyst for efficient catalytic transfer hydrogenation of nitro compounds with formic acid.  NEW JOURNAL OF CHEMISTRY,      [PMID:] [10.1039/D3NJ05864F]
26. Ming Gao, Teng Feng, Xiaoqian Zhang, Junfei Li, Ligang Tang, Donghua Liu, Xuan Zhou, Fengwen Yao.  (2025)  Research on Montmorillonite Solid Superacid Modified Flame Retardant Unsaturated Polyester Resin.  JOURNAL OF APPLIED POLYMER SCIENCE,      [PMID:] [10.1002/app.57934]
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28. Wang Yanfei, Liu Xiaoyu, Zhao Xiaoyu, Chen Zhao, Yang Libin, Zhu Liang.  (2019)  Experimental determination and thermodynamic modeling of solid–liquid-phase equilibrium for the 3-nitrotoluene and 4-nitrotoluene binary system.  JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY,  138  (2): (1251-1257).  [PMID:] [10.1007/s10973-019-08356-9]
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