2-Bromo-2,2-difluoroethan-1-ol - ≥95% , CAS No.420-94-0

CAS: 420-94-0 Cat. No.: B1050784 Molecular Weight: 160.95 EC Number: 823-198-8 PubChem CID: 18368476

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C(C(F)(F)Br)O
• IUPAC Name: 2-bromo-2,2-difluoroethanol
• InChIKey: ZAIZJZXPWYLNLE-UHFFFAOYSA-N
• INCHI: 1S/C2H3BrF2O/c3-2(4,5)1-6/h6H,1H2
• Isomeric SMILES: C(C(F)(F)Br)O
• Alternate CAS: 420-94-0
• PubChem CID: 18368476
• Molecular Weight: 160.95

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Halohydrins
• Subclass: Fluorohydrins
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorohydrins
• Alternative Parents: Bromohydrins Primary alcohols Organofluorides Organobromides Hydrocarbon derivatives Alkyl fluorides Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fluorohydrin - Bromohydrin - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organofluoride - Organobromide - Alkyl halide - Alkyl fluoride - Alkyl bromide - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorohydrins. These are alcohols substituted by a fluorine 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: 160.950 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 159.934 Da
• Monoisotopic Mass: 159.934 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 46.800
• 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