1-bromo-3-chloropropan-2-ol - ≥95% , CAS No.4540-44-7

CAS: 4540-44-7 Cat. No.: B693713 Molecular Weight: 173.43 EC Number: 224-891-2 PubChem CID: 20664

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: 1

Names and Identifiers

• Canonical Smiles: C(C(CBr)O)Cl
• IUPAC Name: 1-bromo-3-chloropropan-2-ol
• InChIKey: TVDCSPSRGSLXOV-UHFFFAOYSA-N
• INCHI: 1S/C3H6BrClO/c4-1-3(6)2-5/h3,6H,1-2H2
• Isomeric SMILES: C(C(CBr)O)Cl
• PubChem CID: 20664
• Molecular Weight: 173.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Halohydrins
      • Subclass Chlorohydrins

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Halohydrins
• Subclass: Chlorohydrins
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorohydrins
• Alternative Parents: Secondary alcohols Bromohydrins Organochlorides Organobromides Hydrocarbon derivatives Alkyl chlorides Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Secondary alcohol - Chlorohydrin - Bromohydrin - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organobromide - Alkyl halide - Alkyl chloride - Alkyl bromide - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorohydrins. These are alcohols substituted by a chlorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups.
• 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

Chemical and Physical Properties

• Molecular Weight: 173.430 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 171.929 Da
• Monoisotopic Mass: 171.929 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 34.000
• 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