2-chloro-N-[1-(2,5-dimethylphenyl)ethyl]acetamide

• ChemBase ID: 57295
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: c1(C(NC(=O)CCl)C)c(ccc(c1)C)C
• Canonical SMILES: CC(c1cc(C)ccc1C)NC(=O)CCl
• InChI: InChI=1S/C12H16ClNO/c1-8-4-5-9(2)11(6-8)10(3)14-12(15)7-13/h4-6,10H,7H2,1-3H3,(H,14,15)
• InChIKey: WFWAHWDSGXVMOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(2,5-dimethylphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[1-(2,5-dimethylphenyl)ethyl]acetamide
• Synonyms: 2-Chloro-N-[1-(2,5-dimethylphenyl)ethyl]acetamide

Database IDs

• CAS Number: 36292-95-2
• MDL Number: MFCD07163590
• PubChem SID: 162062058
• PubChem CID: 17327220

CALCULATED PROPERTIES

• Acid pKa: 12.3944025
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8986225
• LogD (pH = 7.4): 2.8986185
• Log P: 2.8986225
• Molar Refractivity: 63.2296 cm^3
• Polarizability: 24.246021 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false