3-(3-bromophenyl)-2-oxopropanoic acid

• ChemBase ID: 258688
• Molecular Formular: C9H7BrO3
• Molecular Mass: 243.05408
• Monoisotopic Mass: 241.95785608
• SMILES: C(=O)(C(=O)Cc1cc(Br)ccc1)O
• Canonical SMILES: Brc1cccc(c1)CC(=O)C(=O)O
• InChI: InChI=1S/C9H7BrO3/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4H,5H2,(H,12,13)
• InChIKey: BNSGMTRQCHIFQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09739170
• PubChem SID: 164314598
• PubChem CID: 16792369

CALCULATED PROPERTIES

• Acid pKa: 2.2329202
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4092244
• LogD (pH = 7.4): -0.8506218
• Log P: 2.6689663
• Molar Refractivity: 50.3344 cm^3
• Polarizability: 19.406282 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 1.762

Product Information

• Purity: 95%