Benzonitrile - ≥99%(GC) , CAS No.100-47-0

CAS: 100-47-0 Cat. No.: B104458 Molecular Weight: 103.12 Beilstein Registry Number: 506893 EC Number: 202-855-7
AVAILABLE TO ORDER
GRADE & PURITY ≥99%(GC)
Synonyms
9V9APP5H5S | AI3-24184 | AM10697 | MFCD00001770 | UN2224 | C09814 | Benzonitrile, for HPLC, 99.9% | J-000140 | NCGC00091747-01 | SCHEMBL6640 | Tox21_201982 | CAS-100-47-0 | benzonitrile solvent | EC 202-855-7 | Benzene, cyano- | Benzoic acid nitrile | BEN
Storage
Room temperature,Desiccated
Shipped In
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Size
Status
Price
Qty
100ml
B104458-100ml
3
$14.90
500ml
B104458-500ml
8-12 wks(?) Production requires sourcing of materials. We appreciate your patience and understanding.
$35.90
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Why this grade

≥99%(GC) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Room temperature,Desiccated Ships FedEx DG Service Check lot-specific COA for exact specifications.

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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 22 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

Synonyms
9V9APP5H5S | AI3-24184 | AM10697 | MFCD00001770 | UN2224 | C09814 | Benzonitrile, for HPLC, 99.9% | J-000140 | NCGC00091747-01 | SCHEMBL6640 | Tox21_201982 | CAS-100-47-0 | benzonitrile solvent | EC 202-855-7 | Benzene, cyano- | Benzoic acid nitrile | BEN
Specifications & Purity
≥99%(GC)
Storage
Room temperature, Desiccated
Shipped In
FedEx DG Service
This product requires cold chain shipping. Ground and other economy services are not available.
Purity
≥99%(GC)
Names and Identifiers
Canonical SmilesC1=CC=C(C=C1)C#N
IUPAC Namebenzonitrile
InChIKeyJFDZBHWFFUWGJE-UHFFFAOYSA-N
INCHI1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H
Isomeric SMILES C1=CC=C(C=C1)C#N
WGK Germany 2
RTECS DI2450000
UN Number 2224
Packing Group II
Molecular Weight 103.12
Beilstein 506893
Reaxy-Rn 506893
Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=506893&ln=

Documentation

📋 Safety Data Sheet (SDS)

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

Download SDS →

✅ Certificate of Analysis (COA)

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

Look up COA →

📊 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
SubclassBenzonitriles
Intermediate Tree Nodes Not available
Direct ParentBenzonitriles
Alternative Parents Nitriles  Organopnictogen compounds  Hydrocarbon derivatives  
Molecular FrameworkAromatic homomonocyclic compounds
Substituents Benzonitrile - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
External Descriptors nitrile - benzenes
3D Structure
Interactive Chemical Structure Model





Associated Targets(Human)
TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
AHR Tclin Aryl hydrocarbon receptor (1071 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ALB Tchem Serum albumin (2651 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.

14 results found

Lot NumberCertificate TypeDateItem
D2308755Certificate of AnalysisJan 20, 2026 B104458
D2308757Certificate of AnalysisJan 20, 2026 B104458
F2611009Certificate of AnalysisOct 29, 2024 B104458
J2415684Certificate of AnalysisOct 29, 2024 B104458
J2522147Certificate of AnalysisOct 29, 2024 B104458
K2524116Certificate of AnalysisOct 29, 2024 B104458
J2415342Certificate of AnalysisOct 21, 2024 B104458
J2415343Certificate of AnalysisOct 21, 2024 B104458
L2301250Certificate of AnalysisDec 07, 2023 B104458
K2306190Certificate of AnalysisNov 10, 2023 B104458
D2308750Certificate of AnalysisApr 13, 2023 B104458
D2308767Certificate of AnalysisApr 13, 2023 B104458
F2217269Certificate of AnalysisJul 03, 2022 B104458
F1913013Certificate of AnalysisApr 26, 2022 B104458

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Chemical and Physical Properties
SolubilitySlightly soluble in cold water, soluble in hot water, easily soluble in ethanol and ether.
Refractive Index1.5289
Flash Point(°F)158 °F
Flash Point(°C)71℃
Boil Point(°C)190.7°C
Melt Point(°C)-12.75°C
Molecular Weight103.120 g/mol
XLogP31.600
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass103.042 Da
Monoisotopic Mass103.042 Da
Topological Polar Surface Area23.800 Ų
Heavy Atom Count8
Formal Charge0
Complexity103.000
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. Baoqiang Hao, Yang Guo, Xueling Bai, Renyuan Zhang, Xiaoqing Li, Jing Li.  (2023)  Direct conversion of cyano group to cyanogen chloride and dichloroacetonitrile in the UV/chlorine process.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2023.148353]
2. Geliang Xie, Guoqiang Zhu, Yifan Kang, Mingxu Zhu, Qianqian Lu, Chao He, Lujiang Xu, Zhen Fang.  (2023)  Valorization of waste PET: Understanding the role of active ammonia in facilitating PET depolymerization and aromatic nitrile formation.  Journal of Cleaner Production,      [PMID:] [10.1016/j.jclepro.2023.140204]
3. Biao Yang, Xinbo Yang, Yuchuan Li, Siping Pang.  (2023)  The Design, Synthesis and Application of Nitrogen Heteropolycyclic Compounds with UV Resistance Properties.  INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES,  24  (9): (7882).  [PMID:37175588] [10.3390/ijms24097882]
4. Lilin Yang, Weilin Zhao, Daobei Wang, Yang Liu, Dongzhi Wang, Na Cui.  (2022)  Surface-Treated Recycling Fibers from Wind Turbine Blades as Reinforcement for Waste Phosphogypsum.  MOLECULES,  27  (24): (8668).  [PMID:36557802] [10.3390/molecules27248668]
5. Chenru Tian, Haoran Feng, Yuchen Qiu, Ganggang Zhang, Tianwei Tan, Liqun Zhang.  (2022)  Facile strategy to incorporate amidoxime groups into elastomers toward self-crosslinking and self-reinforcement.  Polymer Chemistry,  13  (37): (5368-5379).  [PMID:] [10.1039/D2PY00991A]
6. Wansu Zhang, Shangyu Chen, Pengfei Sun, Shuai Ye, Quli Fan, Jun Song, Pengju Zeng, Junle Qu, Wai-Yeung Wong.  (2022)  NIR-II J-Aggregated Pt(II)-Porphyrin-Based Phosphorescent Probe for Tumor-Hypoxia Imaging.  Advanced Healthcare Materials,  11  (15): (2200467).  [PMID:35585025] [10.1002/adhm.202200467]
7. Qingyu Xu, Hongju Chen, Shaoqing Ye, Yongming Zeng, Hongmei Lu, Zhimin Zhang.  (2021)  Standardization of Raman spectra using variable penalty dynamic time warping.  Analytical Methods,  13  (30): (3414-3423).  [PMID:34254087] [10.1039/D1AY00541C]
8. Faming Wang, Pengfei Ren, Katrien V. Bernaerts, Yifu Fu, Wanjun Hu, Naizhen Zhou, Tianzhu Zhang.  (2020)  Thermoresponsive Poly(2-propyl-2-oxazoline) Surfaces of Glass for Nonenzymatic Cell Harvesting.  ACS Applied Bio Materials,      [PMID:35021716] [10.1021/acsabm.0c00650]
9. Jialing Kang, Mengjia Wang, Chenbao Lu, Changchun Ke, Pan Liu, Jinhui Zhu, Feng Qiu, Xiaodong Zhuang.  (2020)  Platinum Atoms and Nanoparticles Embedded Porous Carbons for Hydrogen Evolution Reaction.  Materials,  13  (7): (1513).  [PMID:32224913] [10.3390/ma13071513]
10. Zhu Lihua, Cao Maohong, Zhou Hua, Zhang Nuowei, Zheng Jinbao, Li Yunhua, Chen Bing H..  (2014)  A Highly Stable and Active CaO/Al2O3 Base Catalyst in the Form of Calcium Aluminate Phase for Oxidation of Cyclohexanone to ε-Caprolactone.  CATALYSIS LETTERS,  144  (7): (1188-1196).  [PMID:] [10.1007/s10562-014-1277-6]
11. Xiaolin Pei, Lirong Yang, Gang Xu, Qiuyan Wang, Jianping Wu.  (2013)  Discovery of a new Fe-type nitrile hydratase efficiently hydrating aliphatic and aromatic nitriles by genome mining.  JOURNAL OF MOLECULAR CATALYSIS B-ENZYMATIC,      [PMID:] [10.1016/j.molcatb.2013.10.015]
12. Li Ziwei, Yu Yue, Yang Dongyue, Wang Jin, Yan Junmin, Huang Gang, Liu Tong, Zhang Xinbo.  (2024)  A bifunctional nitrile additive for high-performance lithiumoxygen batteries.  Nano Research,  17  (7): (6119-6126).  [PMID:] [10.1007/s12274-024-6592-7]
13. Jia-qi Bai, Mei Ma, Huangfei Liu, Zhangkai Qian, Durui Liu, Yuncai Zhao, Yijing Gao, Jingshuai Chen, Mengdie Cai, Song Sun.  (2025)  Efficient Cu–Ni/W20O58 Catalysts for Hydrogenation of Nitriles to Secondary Amines.  ACS Catalysis,      [PMID:] [10.1021/acscatal.5c00668]
14. Min Zhang, Hongwei Xiang, Xiaodong Wen.  (2024)  Enhancing Catalytic Efficiency in Long-Chain Linear α-Olefin Epoxidation: A Study of CaSnO3-Based Catalysts.  Catalysts,  14  (1): (70).  [PMID:] [10.3390/catal14010070]
15. Yibo Yan, Ruilin Yang, Yanan Wang, Yinan Wu, Xiaofei Gu, Xiaoqiang Qiao.  (2024)  Esterified styrene-maleic acid copolymer modified silica as mixed-mode polymer-brush stationary phases for chromatographic separation.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:39116685] [10.1016/j.chroma.2024.465227]
16. Run Liu, Yi Zhang, Yuanzhi Xu, Zhonghui Liu, Jinhang Chen, Kheng-Lim Goh, Yufei Zhang, Mingming Zheng.  (2025)  Molecular docking simulation reveals the lipase–substrate binding mechanism in the enzymatic synthesis of diacylglycerol-enriched vegetable oils.  FOOD CHEMISTRY,      [PMID:39923505] [10.1016/j.foodchem.2025.143236]
17. Mingya Wang, Hongxia Pan, Yongzheng Liu, Jun Chen, Duanlin Cao, Linxiu Zhao.  (2025)  Solubility and Thermodynamic Analysis of 3(5)-Nitropyrazole in Different High Boiling Solvents.  JOURNAL OF CHEMICAL AND ENGINEERING DATA,      [PMID:] [10.1021/acs.jced.4c00446]
18. Yang Ruilin, Wang Ping, Guan Xinhui, Gu Xiaofei, Qiao Xiaoqiang.  (2025)  Exploiting metal-free atom transfer radical polymerization for fabrication of styrene-maleic acid polymer-brush grafting chromatographic stationary phase and its separation performances for phospholipids.  ANALYTICAL AND BIOANALYTICAL CHEMISTRY,      [PMID:40781368] [10.1007/s00216-025-06053-1]
19. Jiaxin Li, Ganceng Yang, Yanqing Jiao, Hongyan Sun, Jiaqi Wang, Yue Liu, Chungui Tian, Haijing Yan, Honggang Fu.  (2025)  Charge redistribution of Mo-incorporated Fe2Ni2N customizes potential-determining step for highly selective electroreduction of nitrobenzene to azoxybenzene.  APPLIED CATALYSIS B-ENVIRONMENTAL,      [PMID:] [10.1016/j.apcatb.2025.125358]
20. Ganchang Lei, Jiayin Wang, Xinhui Liu, Shiping Wang, Lijuan Shen, Shijing Liang, Yingying Zhan, Lilong Jiang.  (2025)  Atom-Economical Insertion of Hydrogen and Sulfur into Carbon-Nitrogen Triple Bonds Using H2S via Synergistic C-N Sites.  EES Catalysis,      [PMID:] [10.1039/D5EY00110B]
21. Chen Shen, Binyu Zhang, Haiyong Wang, Mi Luo, Tianhan Zhu, Tianyu Gao, Tong Zhang, Xiaoli Chen, Chenguang Wang.  (2025)  Controlled Reduction of a Ni-Based Metal–Organic Framework Regulates the Electron Penetration to Pd as a Bifunctional Catalyst for a Thermal/Electrochemical Hydrogenation Reaction.  LANGMUIR,      [PMID:41124676] [10.1021/acs.langmuir.5c04150]
22. Ping Wang, Meijuan Xue, Xinhui Guan, Xiaofei Gu, Xiaoqiang Qiao.  (2026)  Preparation of styrene-maleic anhydride copolymer nanobrush chromatographic stationary phase and its application in phospholipid analysis of exosomes.  ANALYTICA CHIMICA ACTA,      [PMID:41796493] [10.1016/j.aca.2026.345260]
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