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| SKU | Size | Availability |
Price | Qty |
|---|---|---|---|---|
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B104458-100ml
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100ml |
3
|
$14.90
|
|
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B104458-500ml
|
500ml |
3
|
$35.90
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|
| 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 |
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 |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| 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= |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
| Certificate of Analysis | Oct 29, 2024 | B104458 | |
| Certificate of Analysis | Oct 21, 2024 | B104458 | |
| Certificate of Analysis | Oct 21, 2024 | B104458 | |
| Certificate of Analysis | Dec 07, 2023 | B104458 | |
| Certificate of Analysis | Nov 10, 2023 | B104458 | |
| Certificate of Analysis | Apr 14, 2023 | B104458 | |
| Certificate of Analysis | Apr 14, 2023 | B104458 | |
| Certificate of Analysis | Apr 13, 2023 | B104458 | |
| Certificate of Analysis | Apr 13, 2023 | B104458 | |
| Certificate of Analysis | Jul 03, 2022 | B104458 | |
| Certificate of Analysis | Apr 26, 2022 | B104458 |
| 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 |
| 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, 3 (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, |