2-{[(4-chlorophenyl)methyl]amino}benzoic acid

• ChemBase ID: 35621
• Molecular Formular: C14H12ClNO2
• Molecular Mass: 261.70358
• Monoisotopic Mass: 261.05565631
• SMILES: c1(C(=O)O)c(NCc2ccc(Cl)cc2)cccc1
• Canonical SMILES: Clc1ccc(cc1)CNc1ccccc1C(=O)O
• InChI: InChI=1S/C14H12ClNO2/c15-11-7-5-10(6-8-11)9-16-13-4-2-1-3-12(13)14(17)18/h1-8,16H,9H2,(H,17,18)
• InChIKey: PYDHJEAJTKCFKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-chlorophenyl)methyl]amino}benzoic acid
• IUPAC Traditional name: 2-{[(4-chlorophenyl)methyl]amino}benzoic acid
• Synonyms: 2-Carboxy-N-(4-chlorobenzyl)aniline; N-(2-Carboxyphenyl)-4-chlorobenzylamine; 2-[(4-Chlorobenzyl)amino]benzoic acid; 2-[(4-Chlorobenzyl)amino]benzenecarboxylic acid

Database IDs

• CAS Number: 14345-04-1
• MDL Number: MFCD03032901
• PubChem SID: 160998928
• PubChem CID: 3538522

CALCULATED PROPERTIES

• Acid pKa: 4.664625
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1474519
• LogD (pH = 7.4): 1.3755349
• Log P: 4.0821247
• Molar Refractivity: 72.9254 cm^3
• Polarizability: 27.093225 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%