2-Chloro-1-(4-chlorophenyl)ethanol - ≥97% , CAS No.6378-66-1

CAS: 6378-66-1 Cat. No.: C695515 분자식: C₈H₈Cl₂O 분자량: 191.05 EC 번호: 228-954-5 PubChem CID: 110834

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

사양 및 순도

≥97%

보관 조건

Room temperature

순수함

≥97%

이름과 식별자

• 정식 스마일: C1=CC(=CC=C1C(CCl)O)Cl
• IUPAC Name: 2-chloro-1-(4-chlorophenyl)ethanol
• InChIKey: FMVSIWSINRIEKZ-UHFFFAOYSA-N
• INCHI: 1S/C8H8Cl2O/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,11H,5H2
• 이성체 SMILES: C1=CC(=CC=C1C(CCl)O)Cl
• PubChem CID: 110834
• 분자량: 191.05

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Aryl chlorides Secondary alcohols Chlorohydrins Organochlorides Hydrocarbon derivatives Aromatic alcohols Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Aryl chloride - Aryl halide - Chlorohydrin - Halohydrin - Secondary alcohol - Organohalogen compound - Alkyl chloride - Alcohol - Aromatic alcohol - Hydrocarbon derivative - Organic oxygen compound - Organochloride - Organooxygen compound - Alkyl halide - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• 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

• 분자량: 191.050 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 189.995 Da
• Monoisotopic Mass: 189.995 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 111.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1