2-chloro-N-[2-(2,4,6-trimethylphenyl)ethyl]acetamide

• ChemBase ID: 260657
• Molecular Formular: C13H18ClNO
• Molecular Mass: 239.74112
• Monoisotopic Mass: 239.10769188
• SMILES: c1(c(cc(cc1C)C)C)CCNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCCc1c(C)cc(cc1C)C
• InChI: InChI=1S/C13H18ClNO/c1-9-6-10(2)12(11(3)7-9)4-5-15-13(16)8-14/h6-7H,4-5,8H2,1-3H3,(H,15,16)
• InChIKey: ISPQJNQZIHRDBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(2,4,6-trimethylphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(2,4,6-trimethylphenyl)ethyl]acetamide
• Synonyms: 2-chloro-N-[2-(2,4,6-trimethylphenyl)ethyl]acetamide

Database IDs

• MDL Number: MFCD17480345
• PubChem SID: 164316567
• PubChem CID: 50987711

CALCULATED PROPERTIES

• Acid pKa: 13.7115
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.28413
• LogD (pH = 7.4): 3.2841299
• Log P: 3.28413
• Molar Refractivity: 68.607 cm^3
• Polarizability: 26.0118 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 3.029

Product Information

• Purity: 95%