(S)-3-Bromopropane-1,2-diol - ≥95% , CAS No.137490-63-2

CAS: 137490-63-2 Cat. No.: S1354052 Molecular Weight: 155 EC Number: 885-601-3 PubChem CID: 641216

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C(C(CBr)O)O
• IUPAC Name: (2S)-3-bromopropane-1,2-diol
• InChIKey: SIBFQOUHOCRXDL-GSVOUGTGSA-N
• INCHI: 1S/C3H7BrO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m1/s1
• Isomeric SMILES: C([C@@H](CBr)O)O
• PubChem CID: 641216
• Molecular Weight: 155

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Halohydrins
• Subclass: Bromohydrins
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromohydrins
• Alternative Parents: Secondary alcohols 1,2-diols Primary alcohols Organobromides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Secondary alcohol - Bromohydrin - 1,2-diol - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organobromide - Alkyl halide - Alkyl bromide - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as bromohydrins. These are alcohols substituted by a bromine 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: 154.990 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 153.963 Da
• Monoisotopic Mass: 153.963 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 32.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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