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

• ChemBase ID: 251629
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: C(=O)(NCCc1c(C)cccc1)CCl
• Canonical SMILES: ClCC(=O)NCCc1ccccc1C
• InChI: InChI=1S/C11H14ClNO/c1-9-4-2-3-5-10(9)6-7-13-11(14)8-12/h2-5H,6-8H2,1H3,(H,13,14)
• InChIKey: CKOKKRODDYODDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 141463-66-3
• MDL Number: MFCD08444137
• PubChem SID: 164307539
• PubChem CID: 9291155

CALCULATED PROPERTIES

• Acid pKa: 13.49207
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2572873
• LogD (pH = 7.4): 2.257287
• Log P: 2.2572873
• Molar Refractivity: 58.5246 cm^3
• Polarizability: 22.486074 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 2.081

Product Information

• Purity: 95%