4-chloro-3-(2-chloropropanamido)benzoic acid

• ChemBase ID: 72086
• Molecular Formular: C10H9Cl2NO3
• Molecular Mass: 262.08936
• Monoisotopic Mass: 260.99594851
• SMILES: N(C(=O)C(Cl)C)c1cc(C(=O)O)ccc1Cl
• Canonical SMILES: CC(C(=O)Nc1cc(ccc1Cl)C(=O)O)Cl
• InChI: InChI=1S/C10H9Cl2NO3/c1-5(11)9(14)13-8-4-6(10(15)16)2-3-7(8)12/h2-5H,1H3,(H,13,14)(H,15,16)
• InChIKey: TWBOEBJBDVIDBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-(2-chloropropanamido)benzoic acid
• IUPAC Traditional name: 4-chloro-3-(2-chloropropanamido)benzoic acid
• Synonyms: 4-Chloro-3-[(2-chloropropanoyl)amino]benzoic acid

Database IDs

• PubChem SID: 162104256
• PubChem CID: 71300019

CALCULATED PROPERTIES

• Acid pKa: 3.9423816
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0138189
• LogD (pH = 7.4): -0.6124965
• Log P: 2.5786917
• Molar Refractivity: 62.2291 cm^3
• Polarizability: 23.263231 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT