2-[(2-amino-4-chlorophenyl)amino]benzoic acid

• ChemBase ID: 151252
• Molecular Formular: C13H11ClN2O2
• Molecular Mass: 262.69164
• Monoisotopic Mass: 262.05090528
• SMILES: c1ccc(c(c1)C(=O)O)Nc1ccc(cc1N)Cl
• Canonical SMILES: Clc1ccc(c(c1)N)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C13H11ClN2O2/c14-8-5-6-12(10(15)7-8)16-11-4-2-1-3-9(11)13(17)18/h1-7,16H,15H2,(H,17,18)
• InChIKey: HMVPMZFEYCGSTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-amino-4-chlorophenyl)amino]benzoic acid
• IUPAC Traditional name: 2-[(2-amino-4-chlorophenyl)amino]benzoic acid
• Synonyms: N-(2-Amino-4-chlorophenyl)anthranilic acid; N-(2-氨基-4-氯苯)邻氨基苯甲酸

Database IDs

• CAS Number: 67990-66-3
• MDL Number: MFCD00007775
• PubChem SID: 162245408; 24849293
• PubChem CID: 610730

CALCULATED PROPERTIES

• Acid pKa: 3.887805
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5117624
• LogD (pH = 7.4): 0.9175097
• Log P: 3.980281
• Molar Refractivity: 71.3056 cm^3
• Polarizability: 26.401539 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 °C (dec.)(lit.)

Safety Information

• 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: 97%
• Linear Formula: H2NC6H3(Cl)NHC6H4CO2H

DETAILS

Sigma Aldrich - 153230

Packaging
25 g in glass bottle