Benzonitrile - Ultra dry,≥99%,water≤30 ppm , CAS No.100-47-0

CAS: 100-47-0 Cat. No.: B1521185 분자식: C₇H₅N 분자량: 103.12 Beilstein Registry Number: 506893 EC 번호: 202-855-7

GRADE & PURITY Ultra dry, ≥99%, water≤30 ppm

Storage

Room temperature,Desiccated

Shipped In

FedEx DG Service

Specifications

사양 및 순도

Ultra dry,≥99%,water≤30 ppm

보관 조건

Room temperature,Desiccated

배송

FedEx DG Service

등급

Ultra dry

순수함

≥99%

이름과 식별자

• 정식 스마일: C1=CC=C(C=C1)C#N
• IUPAC Name: benzonitrile
• InChIKey: JFDZBHWFFUWGJE-UHFFFAOYSA-N
• INCHI: 1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H
• 이성체 SMILES: C1=CC=C(C=C1)C#N
• WGK 독일: 2
• RTECS: DI2450000
• UN 번호: 2224
• 포장 그룹: II
• 분자량: 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=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Benzonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

화학 및 물리적 특성

• 굴절률: 1.5289
• 발화점(°F): 158 °F
• 발화점(°C): 71℃
• 끓는점(°C): 190.7°C
• 녹는점(°C): -12.75°C
• 분자량: 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

참고 문헌

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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]

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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]

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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]

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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]

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자주 묻는 질문

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 100-47-0, the molecular formula is C7H5N, and the molecular weight is 103.12 g/mol. InChIKey JFDZBHWFFUWGJE-UHFFFAOYSA-N.

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What does Ultra dry mean?

Ultra dry indicates that the material has been processed and tested for moisture-sensitive chemistry. Specifications focus on the impurities that affect performance in that application — for example, metal content for electronics, particle size for batteries, refractive index for optics, or moisture content for moisture-sensitive processes.

How should this product be stored?

Store at room temperature, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

How is this product shipped?

This product is classified as dangerous goods and ships via FedEx DG Service. Ground and other economy services are not available, and delivery to some destinations or address types may be restricted.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.