2-(carboxycarbonyl)benzoic acid

• ChemBase ID: 36980
• Molecular Formular: C9H6O5
• Molecular Mass: 194.14094
• Monoisotopic Mass: 194.02152329
• SMILES: c1ccc(c(c1)C(=O)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C9H6O5/c10-7(9(13)14)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,11,12)(H,13,14)
• InChIKey: LFLOMAIEONDOLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carboxycarbonyl)benzoic acid
• IUPAC Traditional name: phthalonic acid
• Synonyms: 2-(Carboxycarbonyl)benzoic acid

Database IDs

• CAS Number: 528-46-1
• MDL Number: MFCD00090830
• PubChem SID: 161000287
• PubChem CID: 10710

CALCULATED PROPERTIES

• Acid pKa: 2.1096694
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4100072
• LogD (pH = 7.4): -5.4681277
• Log P: 1.1480703
• Molar Refractivity: 45.5119 cm^3
• Polarizability: 17.061697 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false