3-(2-bromophenyl)propan-1-ol

• ChemBase ID: 797899
• Molecular Formular: C9H11BrO
• Molecular Mass: 215.08704
• Monoisotopic Mass: 213.99932697
• SMILES: C(CCc1c(cccc1)Br)O
• Canonical SMILES: OCCCc1ccccc1Br
• InChI: InChI=1S/C9H11BrO/c10-9-6-2-1-4-8(9)5-3-7-11/h1-2,4,6,11H,3,5,7H2
• InChIKey: VODAJGPTULSNSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromophenyl)propan-1-ol
• IUPAC Traditional name: 3-(2-bromophenyl)propan-1-ol
• Synonyms: 3-(2-bromophenyl)propan-1-ol

Database IDs

• CAS Number: 52221-92-8

CALCULATED PROPERTIES

• Acid pKa: 15.96333
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7078786
• LogD (pH = 7.4): 2.7078786
• Log P: 2.7078786
• Molar Refractivity: 49.8527 cm^3
• Polarizability: 19.159472 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%