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

CAS: 100-47-0 Cat. No.: B119686 분자식: C₇H₅N 분자량: 103.12 Beilstein Registry Number: 506893 EC 번호: 202-855-7

등급 & 순도 Anhydrous Grade, ≥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

사양

동의어

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

사양 및 순도

anhydrous, ≥99%

보관 조건

Room temperature,Desiccated

배송

FedEx DG Service

등급

Anhydrous Grade

순수함

≥99%

이름과 식별자

Pubchem Sid

504751371

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751371

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

관련 대상(인간)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AHR Tclin Aryl hydrocarbon receptor (1071 Activities)

Discover Target: AHR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALB Tchem Serum albumin (2651 Activities)

Discover Target: ALB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

작용 메커니즘

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