2-(3-bromophenyl)propanoic acid

• ChemBase ID: 288816
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: CC(C(=O)O)c1cc(Br)ccc1
• Canonical SMILES: OC(=O)C(c1cccc(c1)Br)C
• InChI: InChI=1S/C9H9BrO2/c1-6(9(11)12)7-3-2-4-8(10)5-7/h2-6H,1H3,(H,11,12)
• InChIKey: QLHMQZFTSIHQIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)propanoic acid
• IUPAC Traditional name: 2-(3-bromophenyl)propanoic acid
• Synonyms: 2-(3-Bromophenyl)propanoic acid

Database IDs

• CAS Number: 53086-52-5
• PubChem SID: 180674347
• PubChem CID: 12797954

CALCULATED PROPERTIES

• Acid pKa: 3.2836986
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.72441924
• LogD (pH = 7.4): -0.5067696
• Log P: 2.922733
• Molar Refractivity: 49.5629 cm^3
• Polarizability: 19.222797 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%