1-bromo-3-chloro-2-methylpropan-2-ol

• ChemBase ID: 81157
• Molecular Formular: C4H8BrClO
• Molecular Mass: 187.46272
• Monoisotopic Mass: 185.94470456
• SMILES: OC(CBr)(CCl)C
• Canonical SMILES: ClCC(CBr)(O)C
• InChI: InChI=1S/C4H8BrClO/c1-4(7,2-5)3-6/h7H,2-3H2,1H3
• InChIKey: FMFMHARQNAZPBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-chloro-2-methylpropan-2-ol
• IUPAC Traditional name: 1-bromo-3-chloro-2-methylpropan-2-ol
• Synonyms: 1-bromo-3-chloro-2-methylpropan-2-ol

Database IDs

• CAS Number: 66466-56-6
• MDL Number: MFCD00052421
• PubChem SID: 162068276
• PubChem CID: 2777001

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3362416
• LogD (pH = 7.4): 1.3362414
• Log P: 1.3362416
• Molar Refractivity: 34.2398 cm^3
• Polarizability: 13.541362 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.614585