4-(carboxymethyl)benzoic acid

• ChemBase ID: 69540
• Molecular Formular: C9H8O4
• Molecular Mass: 180.15742
• Monoisotopic Mass: 180.04225874
• SMILES: C(=O)(Cc1ccc(cc1)C(=O)O)O
• Canonical SMILES: OC(=O)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C9H8O4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)
• InChIKey: DMEDOWYXHVUPMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(carboxymethyl)benzoic acid
• IUPAC Traditional name: benzeneacetic acid, 4-carboxy-
• Synonyms: 4-(carboxymethyl)benzoic acid; 4-Carboxyphenylacetic acid

Database IDs

• CAS Number: 501-89-3
• MDL Number: MFCD01074834
• PubChem SID: 162035266
• PubChem CID: 220005

CALCULATED PROPERTIES

• Acid pKa: 3.4750547
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0671654
• LogD (pH = 7.4): -5.1914077
• Log P: 1.268577
• Molar Refractivity: 44.6218 cm^3
• Polarizability: 16.924316 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.348

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%