1,4-dibromobutan-2-ol

• ChemBase ID: 148554
• Molecular Formular: C4H8Br2O
• Molecular Mass: 231.91372
• Monoisotopic Mass: 229.89418888
• SMILES: C(CBr)C(CBr)O
• Canonical SMILES: BrCCC(CBr)O
• InChI: InChI=1S/C4H8Br2O/c5-2-1-4(7)3-6/h4,7H,1-3H2
• InChIKey: PSSRAPMBSMSACN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 19398-47-1
• EC Number: 243-029-6
• MDL Number: MFCD00000252
• PubChem SID: 162242729; 24893799
• PubChem CID: 29570

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

• Boiling Point: 114-115 °C/13 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 2.001 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.544(lit.)

Safety Information

• RTECS: EL1515000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 85%
• Grade: technical grade
• Linear Formula: BrCH2CH2CH(OH)CH2Br

DETAILS

Sigma Aldrich - D39185

Packaging
5, 25 g in glass bottle