2-(2-aminobenzoyl)benzoic acid

• ChemBase ID: 150956
• Molecular Formular: C14H11NO3
• Molecular Mass: 241.24204
• Monoisotopic Mass: 241.07389322
• SMILES: c1ccc(c(c1)C(=O)c1ccccc1N)C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1C(=O)c1ccccc1N
• InChI: InChI=1S/C14H11NO3/c15-12-8-4-3-7-11(12)13(16)9-5-1-2-6-10(9)14(17)18/h1-8H,15H2,(H,17,18)
• InChIKey: KORKIRUGUNPQML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminobenzoyl)benzoic acid
• IUPAC Traditional name: 2-(2-aminobenzoyl)benzoic acid
• Synonyms: 2-(2-Aminobenzoyl)benzoic acid; 2-Anthraniloylbenzoic acid; 2-Aminobenzophenone-2′-carboxylic acid; 2-(2-氨基苯甲酰基)苯甲酸; 2-氨基二苯酮-2-羧酸; 2-氨基二苯甲酮-2'-羧酸

Database IDs

• CAS Number: 1147-43-9
• EC Number: 214-554-8
• MDL Number: MFCD00007715
• PubChem SID: 24849296; 162245115
• PubChem CID: 70847

CALCULATED PROPERTIES

• Acid pKa: 3.497859
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.88404745
• LogD (pH = 7.4): -0.47475877
• Log P: 2.690433
• Molar Refractivity: 68.5901 cm^3
• Polarizability: 25.443668 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196-199 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: H2NC6H4C(O)C6H4CO2H

DETAILS

Sigma Aldrich - 153273

Packaging
1 g in glass bottle