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

• ChemBase ID: 26947
• Molecular Formular: C10H12ClNO
• Molecular Mass: 197.66138
• Monoisotopic Mass: 197.06074169
• SMILES: C(=O)(Nc1cc(c(cc1)C)C)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C10H12ClNO/c1-7-3-4-9(5-8(7)2)12-10(13)6-11/h3-5H,6H2,1-2H3,(H,12,13)
• InChIKey: XFHKJXKFJYKUQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3,4-dimethylphenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(3,4-dimethylphenyl)acetamide
• Synonyms: 2-Chloro-N-(3,4-dimethylphenyl)acetamide

Database IDs

• CAS Number: 2564-04-7
• MDL Number: MFCD00018902
• PubChem SID: 160990254
• PubChem CID: 226887

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 2.7751427
• LogD (pH = 7.4): 2.7751427
• Log P: 2.7751427
• Molar Refractivity: 55.7566 cm^3
• Polarizability: 20.561237 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.797849
• H Acceptors: 1

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.722

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%