4-(2-chloro-N-methylacetamido)benzoic acid

• ChemBase ID: 302524
• Molecular Formular: C10H10ClNO3
• Molecular Mass: 227.6443
• Monoisotopic Mass: 227.03492087
• SMILES: CN(c1ccc(cc1)C(=O)O)C(=O)CCl
• Canonical SMILES: ClCC(=O)N(c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C10H10ClNO3/c1-12(9(13)6-11)8-4-2-7(3-5-8)10(14)15/h2-5H,6H2,1H3,(H,14,15)
• InChIKey: QKSXGBJMRZJGTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloro-N-methylacetamido)benzoic acid
• IUPAC Traditional name: 4-(2-chloro-N-methylacetamido)benzoic acid
• Synonyms: 4'-Carboxy-N-methyl-2-chloroacetanilide; N-Methyl-4-(2-chloroacetamido)benzoic acid; N-甲基-4-(2-氯乙酰胺基)苯甲酸

Database IDs

• CAS Number: 147149-44-8
• EC Number: 000-000-0
• MDL Number: MFCD02093984

CALCULATED PROPERTIES

• Acid pKa: 4.1465316
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.099463835
• LogD (pH = 7.4): -1.7991655
• Log P: 1.269949
• Molar Refractivity: 56.0463 cm^3
• Polarizability: 21.29095 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188-190°C

Safety Information

• 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: 98%