4-시아노-4-페닐시클로헥사논 - ≥98% , CAS No.25115-74-6

CAS: 25115-74-6 Cat. No.: C132580 분자식: C₁₃H₁₃NO 분자량: 199.24 Beilstein Registry Number: 2645593 EC 번호: 246-631-7

GRADE & PURITY ≥98%

Synonyms

SCHEMBL735798 | A817653 | AS-38196 | 4-cyano-4phenylcyclohexanone | 4-Cyano-4-phenylcyclohexanone | 4-cyano-4-phenyl-cyclohexanone | 4-oxo-1-phenyl-1-cyclohexanecarbonitrile | DTXSID80179804 | FT-0618293 | HMS1779L01 | 4-phenyl 4-cyanocyclohexanone | AKOS

Storage

Room temperature

Shipped In

보통

Specifications

동의어

SCHEMBL735798 | A817653 | AS-38196 | 4-cyano-4phenylcyclohexanone | 4-Cyano-4-phenylcyclohexanone | 4-cyano-4-phenyl-cyclohexanone | 4-oxo-1-phenyl-1-cyclohexanecarbonitrile | DTXSID80179804 | FT-0618293 | HMS1779L01 | 4-phenyl 4-cyanocyclohexanone | AKOS

사양 및 순도

≥98%

보관 조건

Room temperature

배송

보통

순수함

≥98%

이름과 식별자

정식 스마일

C1CC(CCC1=O)(C#N)C2=CC=CC=C2

IUPAC Name

4-oxo-1-phenylcyclohexane-1-carbonitrile

InChIKey

GKXOABVSZWCJJK-UHFFFAOYSA-N

INCHI

1S/C13H13NO/c14-10-13(8-6-12(15)7-9-13)11-4-2-1-3-5-11/h1-5H,6-9H2

이성체 SMILES

C1CC(CCC1=O)(C#N)C2=CC=CC=C2

분자량

199.24

Beilstein

2645593

Reaxy-Rn

2645593

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2645593&ln=

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: Cyclic ketones Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Cyclic ketone - Ketone - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - 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

• 녹는점(°C): 119 °C
• 분자량: 199.250 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 199.1 Da
• Monoisotopic Mass: 199.1 Da
• Topological Polar Surface Area: 40.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 283.000
• 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