N-(3-chloro-4-methoxyphenyl)acetamide

• ChemBase ID: 53413
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: c1cc(NC(=O)C)cc(c1OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)C
• InChI: InChI=1S/C9H10ClNO2/c1-6(12)11-7-3-4-9(13-2)8(10)5-7/h3-5H,1-2H3,(H,11,12)
• InChIKey: WNOVNNUWOUKIOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-methoxyphenyl)acetamide
• IUPAC Traditional name: 3-chloro-4-methoxyacetanilide
• Synonyms: N-(3-Chloro-4-methoxyphenyl)acetamide

Database IDs

• CAS Number: 7073-42-9
• MDL Number: MFCD00157588
• PubChem SID: 162058176
• PubChem CID: 23474

CALCULATED PROPERTIES

• Acid pKa: 14.608113
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6573296
• LogD (pH = 7.4): 1.6573296
• Log P: 1.6573296
• Molar Refractivity: 52.189 cm^3
• Polarizability: 19.64805 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 97 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%