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Benzonitrile - >99% (GC), high purity , CAS No.100-47-0

    Grade & Purity:
  • ≥99%(GC)
In stock
Item Number
B104458
Grouped product items
SKU Size
Availability
Price Qty
B104458-100ml
100ml
3
$14.90
B104458-500ml
500ml
3
$35.90

Basic Description

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 Temp Desiccated
Shipped In Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
Superclass Benzenoids
Class Benzene and substituted derivatives
Subclass Benzonitriles
Intermediate Tree Nodes Not available
Direct Parent Benzonitriles
Alternative Parents Nitriles  Organopnictogen compounds  Hydrocarbon derivatives  
Molecular Framework Aromatic homomonocyclic compounds
Substituents Benzonitrile - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
Description This 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

Associated Targets(Human)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
AHR Tclin Aryl hydrocarbon receptor (1071 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
ALB Tchem Serum albumin (2651 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Mechanisms of Action

Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References

Names and Identifiers

IUPAC Name benzonitrile
INCHI InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H
InChIKey JFDZBHWFFUWGJE-UHFFFAOYSA-N
Smiles C1=CC=C(C=C1)C#N
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=

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.

11 results found

Lot Number Certificate Type Date Item
J2415684 Certificate of Analysis Oct 29, 2024 B104458
J2415342 Certificate of Analysis Oct 21, 2024 B104458
J2415343 Certificate of Analysis Oct 21, 2024 B104458
L2301250 Certificate of Analysis Dec 07, 2023 B104458
K2306190 Certificate of Analysis Nov 10, 2023 B104458
D2308755 Certificate of Analysis Apr 14, 2023 B104458
D2308757 Certificate of Analysis Apr 14, 2023 B104458
D2308767 Certificate of Analysis Apr 13, 2023 B104458
D2308750 Certificate of Analysis Apr 13, 2023 B104458
F2217269 Certificate of Analysis Jul 03, 2022 B104458
F1913013 Certificate of Analysis Apr 26, 2022 B104458

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Chemical and Physical Properties

Solubility Slightly soluble in cold water, soluble in hot water, easily soluble in ethanol and ether.
Refractive Index 1.5289
Flash Point(°F) 158 °F
Flash Point(°C) 71℃
Boil Point(°C) 190.7°C
Melt Point(°C) -12.75°C
Molecular Weight 103.120 g/mol
XLogP3 1.600
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 1
Rotatable Bond Count 0
Exact Mass 103.042 Da
Monoisotopic Mass 103.042 Da
Topological Polar Surface Area 23.800 Ų
Heavy Atom Count 8
Formal Charge 0
Complexity 103.000
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
The total count of all stereochemical bonds 0
Covalently-Bonded Unit Count 1

Citations of This Product

1. Baoqiang Hao, Yang Guo, Xueling Bai, Renyuan Zhang, Xiaoqing Li, Jing Li.  (2024)  Direct conversion of cyano group to cyanogen chloride and dichloroacetonitrile in the UV/chlorine process.  CHEMICAL ENGINEERING JOURNAL,  481  (148353). 
2. Geliang Xie, Guoqiang Zhu, Yifan Kang, Mingxu Zhu, Qianqian Lu, Chao He, Lujiang Xu, Zhen Fang.  (2024)  Valorization of waste PET: Understanding the role of active ammonia in facilitating PET depolymerization and aromatic nitrile formation.  Journal of Cleaner Production,  434  (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). 
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). 
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). 
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). 
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). 
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,  (8): (5428–5437). 
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). 
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). 
11. Xiaolin Pei, Lirong Yang, Gang Xu, Qiuyan Wang, Jianping Wu.  (2014)  Discovery of a new Fe-type nitrile hydratase efficiently hydrating aliphatic and aromatic nitriles by genome mining.  JOURNAL OF MOLECULAR CATALYSIS B-ENZYMATIC,  99  (26). 
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). 
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,  15  (6): (5086-5102). 
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). 
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,  1732  (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,  474  (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,     

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