2-[(2-carboxyphenyl)amino]benzoic acid

• ChemBase ID: 145101
• Molecular Formular: C14H11NO4
• Molecular Mass: 257.24144
• Monoisotopic Mass: 257.06880784
• SMILES: c1ccc(c(c1)C(=O)O)Nc1ccccc1C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1Nc1ccccc1C(=O)O
• InChI: InChI=1S/C14H11NO4/c16-13(17)9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)14(18)19/h1-8,15H,(H,16,17)(H,18,19)
• InChIKey: ZFRNOTZQUGWMQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-carboxyphenyl)amino]benzoic acid
• IUPAC Traditional name: 2-[(2-carboxyphenyl)amino]benzoic acid
• Synonyms: Diphenylamine-2,2′-dicarboxylic acid; 2,2′-Iminodibenzoic acid; 二苯胺-2,2′-二羧酸; 2,2′-亚氨基二苯甲酸

Database IDs

• CAS Number: 579-92-0
• MDL Number: MFCD00012303
• PubChem SID: 162239311; 24858701
• PubChem CID: 11371

CALCULATED PROPERTIES

• Acid pKa: 3.52163
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.6707661
• LogD (pH = 7.4): -2.4730203
• Log P: 4.0283375
• Molar Refractivity: 69.0566 cm^3
• Polarizability: 25.741243 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 298 °C (dec.)(lit.)

Safety Information

• RTECS: DH2960000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 95%
• Linear Formula: HN(C6H4CO2H)2

DETAILS

Sigma Aldrich - 308935

Packaging
5 g in glass bottle