1-Phenylcyclohexanecarbonitrile - ≥97% , CAS No.2201-23-2

CAS: 2201-23-2 Cat. No.: P160683 분자식: C₁₃H₁₅N 분자량: 185.27 EC 번호: 218-608-1 PubChem CID: 75148

등급 & 순도 ≥97%

Synonyms

1-Phenylcyclohexanecarbonitrile|1-phenyl-cyclohexanecarbonitrile|Cyclohexanecarbonitrile, 1-phenyl-|cyanophenylcyclohexane|1-Phenylcyclohexane carbonitrile|1-Phenyl-1-cyclohexanecarbonitrile|1-phenyl-1-cyclohexane-carbonitrile|1-Cyano-1-phenylcyclohexane|1-phenylcyclohexane-1-carbonitrile

Storage

Store at 2-8°C

Shipped In

Wet ice

사양

동의어

1-Phenylcyclohexanecarbonitrile | 1-phenyl-cyclohexanecarbonitrile | Cyclohexanecarbonitrile, 1-phenyl- | cyanophenylcyclohexane | 1-Phenylcyclohexane carbonitrile | 1-Phenyl-1-cyclohexanecarbonitrile | 1-phenyl-1-cyclohexane-carbonitrile | 1-Cyano-1-phenylcyclohexane | 1-phenylcyclohexane-1-carbonitrile

사양 및 순도

≥97%

보관 조건

Store at 2-8°C

배송

Wet ice

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순수함

≥97%

이름과 식별자

Pubchem Sid

504754916

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504754916

정식 스마일

C1CCC(CC1)(C#N)C2=CC=CC=C2

IUPAC Name

1-phenylcyclohexane-1-carbonitrile

InChIKey

AUXIEQKHXAYAHG-UHFFFAOYSA-N

INCHI

1S/C13H15N/c14-11-13(9-5-2-6-10-13)12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-10H2

이성체 SMILES

C1CCC(CC1)(C#N)C2=CC=CC=C2

PubChem CID

75148

분자량

185.27

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - 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 benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• External Descriptors: Not available

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: 1.53
• 발화점(°C): 121 °C
• 끓는점(°C): 141°C/7mmHg(lit.)
• 분자량: 185.260 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 185.12 Da
• Monoisotopic Mass: 185.12 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 223.000
• 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