2-chloro-5-acetamidobenzoic acid

• ChemBase ID: 240576
• Molecular Formular: C9H8ClNO3
• Molecular Mass: 213.61772
• Monoisotopic Mass: 213.0192708
• SMILES: c1(C(=O)O)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C9H8ClNO3/c1-5(12)11-6-2-3-8(10)7(4-6)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)
• InChIKey: AMOFQIUOTAJRKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-acetamidobenzoic acid
• IUPAC Traditional name: 2-chloro-5-acetamidobenzoic acid
• Synonyms: 5-(acetylamino)-2-chlorobenzoic acid; 2-chloro-5-acetamidobenzoic acid

Database IDs

• CAS Number: 719282-11-8
• MDL Number: MFCD00466845
• PubChem SID: 164296486
• PubChem CID: 680956

CALCULATED PROPERTIES

• Acid pKa: 2.9059615
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0748833
• LogD (pH = 7.4): -2.0121622
• Log P: 1.4725838
• Molar Refractivity: 52.982 cm^3
• Polarizability: 19.531113 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%