2-(3-bromophenyl)propan-2-ol

• ChemBase ID: 286708
• Molecular Formular: C9H11BrO
• Molecular Mass: 215.08704
• Monoisotopic Mass: 213.99932697
• SMILES: CC(O)(c1cccc(Br)c1)C
• Canonical SMILES: Brc1cccc(c1)C(O)(C)C
• InChI: InChI=1S/C9H11BrO/c1-9(2,11)7-4-3-5-8(10)6-7/h3-6,11H,1-2H3
• InChIKey: ZRFMJMFYMQAUDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)propan-2-ol
• IUPAC Traditional name: 2-(3-bromophenyl)propan-2-ol
• Synonyms: 2-(3-Bromophenyl)propan-2-ol

Database IDs

• CAS Number: 30951-66-7
• MDL Number: MFCD11870097
• PubChem SID: 180672239
• PubChem CID: 15072383

CALCULATED PROPERTIES

• Acid pKa: 14.539187
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6718004
• LogD (pH = 7.4): 2.6718004
• Log P: 2.6718004
• Molar Refractivity: 49.5537 cm^3
• Polarizability: 19.223942 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%