4-(2-chloropropanamido)benzoic acid

• ChemBase ID: 72338
• Molecular Formular: C10H10ClNO3
• Molecular Mass: 227.6443
• Monoisotopic Mass: 227.03492087
• SMILES: C(=O)(Nc1ccc(C(=O)O)cc1)C(Cl)C
• Canonical SMILES: CC(C(=O)Nc1ccc(cc1)C(=O)O)Cl
• InChI: InChI=1S/C10H10ClNO3/c1-6(11)9(13)12-8-4-2-7(3-5-8)10(14)15/h2-6H,1H3,(H,12,13)(H,14,15)
• InChIKey: XBNHIMDSBBJEJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloropropanamido)benzoic acid
• IUPAC Traditional name: 4-(2-chloropropanamido)benzoic acid
• Synonyms: 4-[(2-Chloropropanoyl)amino]benzoic acid

Database IDs

• PubChem SID: 162104119
• PubChem CID: 20382907

CALCULATED PROPERTIES

• Acid pKa: 4.157619
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6157727
• LogD (pH = 7.4): -1.0871937
• Log P: 1.9746472
• Molar Refractivity: 57.4243 cm^3
• Polarizability: 21.292515 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT