1-(4-Methoxyphenyl)cyclohexanecarbonitrile - ≥98% , CAS No.36263-51-1

CAS: 36263-51-1 Cat. No.: C695329 분자식: C₁₄H₁₇NO 분자량: 215.3 EC 번호: 252-938-7

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

사양 및 순도

≥98%

보관 조건

Room temperature

배송

Normal

순수함

≥98%

이름과 식별자

• Pubchem Sid: 528754091
• 정식 스마일: COC1=CC=C(C=C1)C2(CCCCC2)C#N
• IUPAC Name: 1-(4-methoxyphenyl)cyclohexane-1-carbonitrile
• InChIKey: YQXUSXSQFVWPRQ-UHFFFAOYSA-N
• INCHI: 1S/C14H17NO/c1-16-13-7-5-12(6-8-13)14(11-15)9-3-2-4-10-14/h5-8H,2-4,9-10H2,1H3
• 이성체 SMILES: COC1=CC=C(C=C1)C2(CCCCC2)C#N
• 분자량: 215.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Methoxybenzene - Anisole - Alkyl aryl ether - Monocyclic benzene moiety - Nitrile - Carbonitrile - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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): 40-45℃
• 분자량: 215.290 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 215.131 Da
• Monoisotopic Mass: 215.131 Da
• Topological Polar Surface Area: 33.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 264.000
• 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