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

• ChemBase ID: 26925
• Molecular Formular: C10H12ClNO3
• Molecular Mass: 229.66018
• Monoisotopic Mass: 229.05057093
• SMILES: c1(NC(=O)CCl)cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)CCl)OC
• InChI: InChI=1S/C10H12ClNO3/c1-14-7-3-4-9(15-2)8(5-7)12-10(13)6-11/h3-5H,6H2,1-2H3,(H,12,13)
• InChIKey: BDDQUHPZDJEQRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,5-dimethoxyphenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2,5-dimethoxyphenyl)acetamide
• Synonyms: N1-(2,5-dimethoxyphenyl)-2-chloroacetamide; 2-Chloro-N-(2,5-dimethoxyphenyl)acetamide

Database IDs

• CAS Number: 22158-78-7
• MDL Number: MFCD00095383
• PubChem SID: 160990232
• PubChem CID: 30961

CALCULATED PROPERTIES

• Acid pKa: 11.772162
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4329573
• LogD (pH = 7.4): 1.43294
• Log P: 1.4329574
• Molar Refractivity: 58.6006 cm^3
• Polarizability: 22.134068 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 1.284

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%