1-bromo-3-chloropropan-2-ol

• ChemBase ID: 143404
• Molecular Formular: C3H6BrClO
• Molecular Mass: 173.43614
• Monoisotopic Mass: 171.92905449
• SMILES: C(C(CBr)O)Cl
• Canonical SMILES: ClCC(CBr)O
• InChI: InChI=1S/C3H6BrClO/c4-1-3(6)2-5/h3,6H,1-2H2
• InChIKey: TVDCSPSRGSLXOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-chloropropan-2-ol
• IUPAC Traditional name: 1-bromo-3-chloropropan-2-ol
• Synonyms: 1-Bromo-3-chloro-propan-2-ol; 1-Bromo-3-chloro-2-propanol; 1-溴-3-氯-丙-2-醇; 1-溴-3-氯-2-丙醇

Database IDs

• CAS Number: 4540-44-7
• EC Number: 224-891-2
• MDL Number: MFCD07783144
• PubChem SID: 162237624
• PubChem CID: 20664

CALCULATED PROPERTIES

• Acid pKa: 13.721117
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0556649
• LogD (pH = 7.4): 1.0556648
• Log P: 1.0556649
• Molar Refractivity: 29.6016 cm^3
• Polarizability: 11.776304 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.785 g/mL at 25 °C
• Refractive Index: n20/D 1.519

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 26-39-61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Capacity: 96 %
• Empirical Formula (Hill Notation): C3H6BrClO

DETAILS

Sigma Aldrich - 718076

Packaging
5 g in glass bottle