2-(2-Bromo-5-chlorophenyl)ethanol , CAS No.947614-94-0

CAS: 947614-94-0 Cat. No.: B987166 PubChem CID: 58222026

Storage

Room temperature

Specifications

보관 조건

Room temperature

이름과 식별자

정식 스마일

C1=CC(=C(C=C1Cl)CCO)Br

IUPAC Name

2-(2-bromo-5-chlorophenyl)ethanol

InChIKey

HAKYKQWZRSPYAR-UHFFFAOYSA-N

INCHI

1S/C8H8BrClO/c9-8-2-1-7(10)5-6(8)3-4-11/h1-2,5,11H,3-4H2

이성체 SMILES

C1=CC(=C(C=C1Cl)CCO)Br

PubChem CID

58222026

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: Bromobenzenes Aryl chlorides Aryl bromides Primary alcohols Organochlorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Bromobenzene - Aryl halide - Aryl chloride - Aryl bromide - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organochloride - Organobromide - Organohalogen compound - Alcohol - 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: 235.500 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 233.945 Da
• Monoisotopic Mass: 233.945 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 121.000
• 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