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

CAS: 2201-23-2 Cat. No.: P160683 分子式: C₁₃H₁₅N 分子量: 185.27 EC番号: 218-608-1 PubChem CID: 75148

グレード＆純度 ≥97%

Synonyms

NSC 106872 | UNII-A7PJG8E4XS | DTXSID70176448 | 1-Phenylcyclohexanecarbonitrile | 1-phenyl-cyclohexanecarbonitrile | AUXIEQKHXAYAHG-UHFFFAOYSA-N | FT-0607660 | SCHEMBL181145 | Cyclohexanecarbonitrile, 1-phenyl- | DS-18285 | cyanophenylcyclohexane | 1-Phen

Storage

Store at 2-8°C

Shipped In

Wet ice

仕様

同義語

NSC 106872 | UNII-A7PJG8E4XS | DTXSID70176448 | 1-Phenylcyclohexanecarbonitrile | 1-phenyl-cyclohexanecarbonitrile | AUXIEQKHXAYAHG-UHFFFAOYSA-N | FT-0607660 | SCHEMBL181145 | Cyclohexanecarbonitrile, 1-phenyl- | DS-18285 | cyanophenylcyclohexane | 1-Phen

仕様と純度

≥97%

保管条件

Store at 2-8°C

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥97%

名前と識別子

パブケム・シド

504754916

パブケム・シド・ウル

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

カノニカル・スマイル

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

異性体SMILES

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

PubChem CID

75148

分子量

185.27

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 屈折率: 1.53
• 引火点（°C）: 121 °C
• 沸点（°C）: 141°C/7mmHg(lit.)
• 分子量: 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