2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]acetamide

• ChemBase ID: 237174
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: N(C(=O)CCl)C(c1cc(c(cc1)C)C)C
• Canonical SMILES: ClCC(=O)NC(c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C12H16ClNO/c1-8-4-5-11(6-9(8)2)10(3)14-12(15)7-13/h4-6,10H,7H2,1-3H3,(H,14,15)
• InChIKey: BBIQIWUWCIMXDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
• Synonyms: 2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]acetamide

Database IDs

• CAS Number: 40023-05-0
• MDL Number: MFCD06655067
• PubChem SID: 164293084
• PubChem CID: 3724168

CALCULATED PROPERTIES

• Acid pKa: 12.410499
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8986225
• LogD (pH = 7.4): 2.8986187
• Log P: 2.8986225
• Molar Refractivity: 63.2296 cm^3
• Polarizability: 24.24599 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 2.82

Product Information

• Purity: 95%