2-chloro-6-acetamidobenzoic acid

• ChemBase ID: 91421
• Molecular Formular: C9H8ClNO3
• Molecular Mass: 213.61772
• Monoisotopic Mass: 213.0192708
• SMILES: Clc1c(c(ccc1)NC(=O)C)C(=O)O
• Canonical SMILES: CC(=O)Nc1cccc(c1C(=O)O)Cl
• InChI: InChI=1S/C9H8ClNO3/c1-5(12)11-7-4-2-3-6(10)8(7)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)
• InChIKey: VFHSJTHAMJFUCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-acetamidobenzoic acid
• IUPAC Traditional name: 2-chloro-6-acetamidobenzoic acid
• Synonyms: 2-(N-Acetylamino)-6-chlorobenzoic acid; 2-Acetamido-6-chlorobenzoic acid; 2-乙酸胺基-6-氯苯甲酸

Database IDs

• CAS Number: 19407-42-2
• EC Number: 243-040-6
• MDL Number: MFCD00051939
• Beilstein Number: 784450
• PubChem SID: 162078120
• PubChem CID: 88044

CALCULATED PROPERTIES

• Acid pKa: 2.5549514
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.72246176
• LogD (pH = 7.4): -1.3863828
• Log P: 2.1225839
• Molar Refractivity: 52.982 cm^3
• Polarizability: 19.536015 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216-218°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%