2-chloro-4-acetamidobenzoic acid

• ChemBase ID: 240497
• Molecular Formular: C9H8ClNO3
• Molecular Mass: 213.61772
• Monoisotopic Mass: 213.0192708
• SMILES: c1(c(cc(NC(=O)C)cc1)Cl)C(=O)O
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)Cl)C(=O)O
• InChI: InChI=1S/C9H8ClNO3/c1-5(12)11-6-2-3-7(9(13)14)8(10)4-6/h2-4H,1H3,(H,11,12)(H,13,14)
• InChIKey: TZXJLFBEXYSTJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-acetamidobenzoic acid
• IUPAC Traditional name: 2-chloro-4-acetamidobenzoic acid
• Synonyms: 4-(acetylamino)-2-chlorobenzoic acid; 2-chloro-4-acetamidobenzoic acid

Database IDs

• CAS Number: 38667-55-9
• MDL Number: MFCD03756645
• PubChem SID: 164296407
• PubChem CID: 181587

CALCULATED PROPERTIES

• Acid pKa: 3.1625955
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8397656
• LogD (pH = 7.4): -1.9792094
• Log P: 1.4725838
• Molar Refractivity: 52.982 cm^3
• Polarizability: 19.53462 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.431

Product Information

• Purity: 95%