4-chlorophenyl 2-aminobenzoate

• ChemBase ID: 58780
• Molecular Formular: C13H10ClNO2
• Molecular Mass: 247.677
• Monoisotopic Mass: 247.04000625
• SMILES: c1cccc(c1N)C(=O)Oc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)OC(=O)c1ccccc1N
• InChI: InChI=1S/C13H10ClNO2/c14-9-5-7-10(8-6-9)17-13(16)11-3-1-2-4-12(11)15/h1-8H,15H2
• InChIKey: VIRDYRPKKYCAJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorophenyl 2-aminobenzoate
• IUPAC Traditional name: 4-chlorophenyl 2-aminobenzoate
• Synonyms: 4-Chlorophenyl 2-aminobenzoate

Database IDs

• MDL Number: MFCD02932821
• PubChem SID: 162063543
• PubChem CID: 577557

CALCULATED PROPERTIES

• Acid pKa: 19.292557
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.059712
• LogD (pH = 7.4): 4.0597987
• Log P: 4.0598
• Molar Refractivity: 67.3661 cm^3
• Polarizability: 25.48467 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false