2-(3-amino-4-chlorobenzoyl)benzoic acid

• ChemBase ID: 293724
• Molecular Formular: C14H10ClNO3
• Molecular Mass: 275.6871
• Monoisotopic Mass: 275.03492087
• SMILES: O=C(O)c1ccccc1C(=O)c1ccc(Cl)c(N)c1
• Canonical SMILES: O=C(c1ccccc1C(=O)O)c1ccc(c(c1)N)Cl
• InChI: InChI=1S/C14H10ClNO3/c15-11-6-5-8(7-12(11)16)13(17)9-3-1-2-4-10(9)14(18)19/h1-7H,16H2,(H,18,19)
• InChIKey: MQECGSWGDQIHHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-amino-4-chlorobenzoyl)benzoic acid
• IUPAC Traditional name: 2-(3-amino-4-chlorobenzoyl)benzoic acid
• Synonyms: 2-(3-Amino-4-chlorobenzoyl)benzoic acid; 2-(3-Amino-4-chloro-benzoyl)benzoic acid

Database IDs

• CAS Number: 118-04-7
• MDL Number: MFCD00007672
• PubChem SID: 180679255
• PubChem CID: 67037

CALCULATED PROPERTIES

• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.474097
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8414997
• LogD (pH = 7.4): -0.5197856
• Log P: 2.7158935
• Molar Refractivity: 73.3949 cm^3
• Polarizability: 27.34451 Å^3

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%