2,3-dibromobutane-1,4-diol

• ChemBase ID: 151460
• Molecular Formular: C4H8Br2O2
• Molecular Mass: 247.91312
• Monoisotopic Mass: 245.8891035
• SMILES: C(C(C(CO)Br)Br)O
• Canonical SMILES: OCC(C(CO)Br)Br
• InChI: InChI=1S/C4H8Br2O2/c5-3(1-7)4(6)2-8/h3-4,7-8H,1-2H2
• InChIKey: OXYNQEOLHRWEPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dibromobutane-1,4-diol
• IUPAC Traditional name: 2,3-dibromobutane-1,4-diol
• Synonyms: 2,3-Dibromo-1,4-butanediol; (±)-2,3-Dibromo-1,4-butanediol; 2,3-Dibromobutane-1,4-diol; 2,3-二溴-1,4-丁二醇; (±)-2,3-二溴-1,4-丁二醇; 2,3-二溴-1,4-丁烷二醇

Database IDs

• CAS Number: 1947-58-6; 20163-90-0
• EC Number: 217-750-1
• MDL Number: MFCD00011549
• Beilstein Number: 1719778
• PubChem SID: 162245613; 24858160
• PubChem CID: 16041

CALCULATED PROPERTIES

• Acid pKa: 14.179067
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6108253
• LogD (pH = 7.4): 0.6108252
• Log P: 0.6108253
• Molar Refractivity: 38.5476 cm^3
• Polarizability: 15.449097 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-87°C; 87-91 °C; 88-90 °C(lit.)
• Boiling Point: 148-150 °C/1.5 mmHg(lit.); 148-150°C/1.5mm

Safety Information

• RTECS: EK1575000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC); 95+%; 98%; 99%
• Grade: purum
• Linear Formula: HOCH2CH(Br)CH(Br)CH2OH
• Empirical Formula (Hill Notation): C4H8Br2O2

DETAILS

Sigma Aldrich - 301043

Packaging
25, 100 g in glass bottle