2-chloro-N-(3,5-dimethoxyphenyl)acetamide

• ChemBase ID: 30389
• Molecular Formular: C10H12ClNO3
• Molecular Mass: 229.66018
• Monoisotopic Mass: 229.05057093
• SMILES: c1(NC(=O)CCl)cc(cc(c1)OC)OC
• Canonical SMILES: ClCC(=O)Nc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C10H12ClNO3/c1-14-8-3-7(12-10(13)6-11)4-9(5-8)15-2/h3-5H,6H2,1-2H3,(H,12,13)
• InChIKey: OAFXUKHPQCSRPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3,5-dimethoxyphenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(3,5-dimethoxyphenyl)acetamide
• Synonyms: 2-chloro-N-(3,5-dimethoxyphenyl)acetamide; 2-Chloro-N-(3,5-dimethoxy-phenyl)-acetamide

Database IDs

• CAS Number: 66932-96-5
• MDL Number: MFCD00751234
• PubChem SID: 160993696
• PubChem CID: 2303719

CALCULATED PROPERTIES

• Acid pKa: 12.815753
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4329574
• LogD (pH = 7.4): 1.4329559
• Log P: 1.4329574
• Molar Refractivity: 58.6006 cm^3
• Polarizability: 22.133743 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false