Benzonitrile - anhydrous, ≥99% , CAS No.100-47-0

CAS: 100-47-0 Cat. No.: B119686 Molecular Weight: 103.12 Beilstein Registry Number: 506893 EC Number: 202-855-7
AVAILABLE TO ORDER
GRADE & PURITY Anhydrous Grade ? Anhydrous grade — water removed and packaged dry for moisture-sensitive chemistry. Use in reactions where even trace water would interfere or quench. ≥99%
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
FedEx DG Service
 ·  off list, applied to all prices below.
Size
Status
Price
Qty
100ml
B119686-100ml
3
$65.90
500ml
B119686-500ml
1
$151.90
Enter a quantity for the sizes you want to add.
🧪

Why this grade

anhydrous, ≥99% Anhydrous Grade for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

🌡

Storage & shipping

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

📋

Quality documents

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

📚

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
anhydrous, ≥99%
Storage
Room temperature, Desiccated
Shipped In
FedEx DG Service
This product requires cold chain shipping. Ground and other economy services are not available.
Grade
Anhydrous Grade
Purity
≥99%
Names and Identifiers
Pubchem Sid504751371
Pubchem Sid Urlhttps://pubchem.ncbi.nlm.nih.gov/substance/504751371
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.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

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.

13 results found

Lot NumberCertificate TypeDateItem
E2613196Certificate of AnalysisMay 27, 2026 B119686
E2613197Certificate of AnalysisMay 27, 2026 B119686
A2203181Certificate of AnalysisOct 13, 2025 B119686
K2308228Certificate of AnalysisDec 20, 2023 B119686
K2315055Certificate of AnalysisDec 20, 2023 B119686
L2311141Certificate of AnalysisDec 20, 2023 B119686
L2311145Certificate of AnalysisDec 19, 2023 B119686
D2617022Certificate of AnalysisDec 19, 2023 B119686
L2311142Certificate of AnalysisDec 19, 2023 B119686
L2311143Certificate of AnalysisDec 19, 2023 B119686
L2311144Certificate of AnalysisDec 19, 2023 B119686
L2425189Certificate of AnalysisDec 19, 2023 B119686
K2211301Certificate of AnalysisNov 14, 2022 B119686

Show more ⌵

Chemical and Physical Properties
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]
Solution Calculators
Reviews

Customer Reviews

Need help choosing the grade?

Our grade selection guide covers purity, stabilizer status, and application suitability for all variants in our catalog.

View Anhydrous Grade grade guide →

Shall we send you a message when we have discounts available?

Remind me later

Thank you! Please check your email inbox to confirm.

Oops! Notifications are disabled.