2-chloro-N-[1-(2-methylphenyl)ethyl]acetamide

• ChemBase ID: 236838
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: N(C(c1c(C)cccc1)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)NC(c1ccccc1C)C
• InChI: InChI=1S/C11H14ClNO/c1-8-5-3-4-6-10(8)9(2)13-11(14)7-12/h3-6,9H,7H2,1-2H3,(H,13,14)
• InChIKey: NHFCHQWSQVZWAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(2-methylphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[1-(2-methylphenyl)ethyl]acetamide
• Synonyms: 2-chloro-N-[1-(2-methylphenyl)ethyl]acetamide

Database IDs

• MDL Number: MFCD06358050
• PubChem SID: 164292748
• PubChem CID: 5220496

CALCULATED PROPERTIES

• Acid pKa: 12.281023
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.385201
• LogD (pH = 7.4): 2.385196
• Log P: 2.385201
• Molar Refractivity: 58.1884 cm^3
• Polarizability: 22.483765 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.321

Product Information

• Purity: 95%