2-chloro-N-(3,4-dimethoxyphenyl)acetamide

• ChemBase ID: 27056
• Molecular Formular: C10H12ClNO3
• Molecular Mass: 229.66018
• Monoisotopic Mass: 229.05057093
• SMILES: c1c(c(ccc1NC(=O)CCl)OC)OC
• Canonical SMILES: ClCC(=O)Nc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C10H12ClNO3/c1-14-8-4-3-7(5-9(8)15-2)12-10(13)6-11/h3-5H,6H2,1-2H3,(H,12,13)
• InChIKey: KOBDAPRVHVIWAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3,4-dimethoxyphenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(3,4-dimethoxyphenyl)acetamide
• Synonyms: 2-Chloro-N-(3,4-dimethoxyphenyl)acetamide; 2-Chloro-N-(3,4-dimethoxy-phenyl)-acetamide

Database IDs

• CAS Number: 62593-78-6
• MDL Number: MFCD00751170
• PubChem SID: 160990363
• PubChem CID: 2303715

CALCULATED PROPERTIES

• Acid pKa: 13.579877
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4329574
• LogD (pH = 7.4): 1.4329572
• Log P: 1.4329574
• Molar Refractivity: 58.6006 cm^3
• Polarizability: 22.134466 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 1.524

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%