3-bromo-2-methylprop-2-en-1-ol

• ChemBase ID: 162981
• Molecular Formular: C4H7BrO
• Molecular Mass: 151.00178
• Monoisotopic Mass: 149.96802684
• SMILES: OC/C(=C/Br)/C
• Canonical SMILES: C/C(=C\Br)/CO
• InChI: InChI=1S/C4H7BrO/c1-4(2-5)3-6/h2,6H,3H2,1H3
• InChIKey: VFZCSFMDONRPQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-methylprop-2-en-1-ol; (2E)-3-bromo-2-methylprop-2-en-1-ol
• IUPAC Traditional name: 3-bromo-2-methylprop-2-en-1-ol; (2E)-3-bromo-2-methylprop-2-en-1-ol
• Synonyms: NSC 148283; 3-Bromo-2-methyl-2-propen-1-ol(E/Z Mixture); (2E)-3-Bromo-2-methyl-2-propen-1-ol; (E)-3-Bromo-2-methyl-2-propen-1-ol

Database IDs

• CAS Number: 84695-29-4; 89089-31-6
• PubChem SID: 162257116
• PubChem CID: 6371571

CALCULATED PROPERTIES

• Acid pKa: 15.121211
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9379395
• LogD (pH = 7.4): 0.93793947
• Log P: 0.9379395
• Molar Refractivity: 29.3256 cm^3
• Polarizability: 11.332479 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true