(2E)-4-bromobut-2-en-1-ol

• ChemBase ID: 162770
• Molecular Formular: C4H7BrO
• Molecular Mass: 151.00178
• Monoisotopic Mass: 149.96802684
• SMILES: BrC/C=C/CO
• Canonical SMILES: OC/C=C/CBr
• InChI: InChI=1S/C4H7BrO/c5-3-1-2-4-6/h1-2,6H,3-4H2/b2-1+
• InChIKey: PTRKJGCSYLKEIK-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-4-bromobut-2-en-1-ol
• IUPAC Traditional name: (2E)-4-bromobut-2-en-1-ol
• Synonyms: (E)-4-Bromo-2-buten-1-ol; (2E)-4-Bromo-2-buten-1-ol

Database IDs

• CAS Number: 113661-09-9
• PubChem SID: 162256905
• PubChem CID: 11423688

CALCULATED PROPERTIES

• Acid pKa: 15.64061
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8586237
• LogD (pH = 7.4): 0.8586237
• Log P: 0.8586237
• Molar Refractivity: 30.9067 cm^3
• Polarizability: 11.319904 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true