2-bromo-3-methylbut-3-en-1-ol

• ChemBase ID: 242710
• Molecular Formular: C5H9BrO
• Molecular Mass: 165.02836
• Monoisotopic Mass: 163.98367691
• SMILES: C(=C)(C(Br)CO)C
• Canonical SMILES: CC(=C)C(CO)Br
• InChI: InChI=1S/C5H9BrO/c1-4(2)5(6)3-7/h5,7H,1,3H2,2H3
• InChIKey: QCSFJBXMSHFOGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20623347
• PubChem SID: 164298620
• PubChem CID: 13415304

CALCULATED PROPERTIES

• Acid pKa: 14.4513035
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3657862
• LogD (pH = 7.4): 1.3657862
• Log P: 1.3657862
• Molar Refractivity: 33.703 cm^3
• Polarizability: 13.112176 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.941

Product Information

• Purity: 95%