(2S,3S)-1,4-dibromobutane-2,3-diol

• ChemBase ID: 144876
• Molecular Formular: C4H8Br2O2
• Molecular Mass: 247.91312
• Monoisotopic Mass: 245.8891035
• SMILES: C([C@H]([C@@H](CBr)O)O)Br
• Canonical SMILES: BrC[C@H]([C@@H](CBr)O)O
• InChI: InChI=1S/C4H8Br2O2/c5-1-3(7)4(8)2-6/h3-4,7-8H,1-2H2/t3-,4-/m1/s1
• InChIKey: XOWDQAHYPSENAC-QWWZWVQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-1,4-dibromobutane-2,3-diol
• IUPAC Traditional name: (2S,3S)-1,4-dibromobutane-2,3-diol
• Synonyms: 1,4-Dibromo-2,3-butanediol; 1,4-二溴-2,3-丁二醇

Database IDs

• CAS Number: 14396-65-7
• MDL Number: MFCD00151324
• PubChem SID: 24854254; 162239088
• PubChem CID: 98502

CALCULATED PROPERTIES

• Acid pKa: 13.124933
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.61082524
• LogD (pH = 7.4): 0.61082447
• Log P: 0.6108253
• Molar Refractivity: 38.5476 cm^3
• Polarizability: 15.445362 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-84 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Linear Formula: BrCH2CH(OH)CH(OH)CH2Br

DETAILS

Sigma Aldrich - 237574

Packaging
5 g in glass bottle