3-bromo-2-methylpropan-1-ol

• ChemBase ID: 245478
• Molecular Formular: C4H9BrO
• Molecular Mass: 153.01766
• Monoisotopic Mass: 151.98367691
• SMILES: C(CBr)(CO)C
• Canonical SMILES: OCC(CBr)C
• InChI: InChI=1S/C4H9BrO/c1-4(2-5)3-6/h4,6H,2-3H2,1H3
• InChIKey: KIBOHRIGZMLNNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01365869
• PubChem SID: 164301388
• PubChem CID: 535500

CALCULATED PROPERTIES

• Acid pKa: 15.45289
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.87069136
• LogD (pH = 7.4): 0.87069136
• Log P: 0.87069136
• Molar Refractivity: 29.8699 cm^3
• Polarizability: 11.575423 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.696

Product Information

• Purity: 95%