(2S)-1,4-dibromobutan-2-ol

• ChemBase ID: 139113
• Molecular Formular: C4H8Br2O
• Molecular Mass: 231.91372
• Monoisotopic Mass: 229.89418888
• SMILES: C(CBr)[C@@H](CBr)O
• Canonical SMILES: BrCC[C@@H](CBr)O
• InChI: InChI=1S/C4H8Br2O/c5-2-1-4(7)3-6/h4,7H,1-3H2/t4-/m0/s1
• InChIKey: PSSRAPMBSMSACN-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1,4-dibromobutan-2-ol
• IUPAC Traditional name: (2S)-1,4-dibromobutan-2-ol
• Synonyms: (S)-1,4-Dibromo-2-butanol; (S)-1,4-二溴-2-丁醇

Database IDs

• CAS Number: 64028-90-6
• MDL Number: MFCD00672882
• Beilstein Number: 5237760
• PubChem SID: 162233363; 24887121
• PubChem CID: 641233

CALCULATED PROPERTIES

• Acid pKa: 14.376984
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3011199
• LogD (pH = 7.4): 1.3011199
• Log P: 1.3011199
• Molar Refractivity: 37.4505 cm^3
• Polarizability: 14.683781 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-36 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0% (sum of enantiomers, GC)
• Empirical Formula (Hill Notation): C4H8Br2O