4-chloro-N-(2,6-dimethylphenyl)butanamide

• ChemBase ID: 231418
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: c1(NC(=O)CCCCl)c(cccc1C)C
• Canonical SMILES: ClCCCC(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C12H16ClNO/c1-9-5-3-6-10(2)12(9)14-11(15)7-4-8-13/h3,5-6H,4,7-8H2,1-2H3,(H,14,15)
• InChIKey: BDSZSYFXLCPIKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(2,6-dimethylphenyl)butanamide
• IUPAC Traditional name: 4-chloro-N-(2,6-dimethylphenyl)butanamide
• Synonyms: 4-Chloro-N-(2,6-dimethyl-phenyl)-butyramide

Database IDs

• CAS Number: 77470-76-9
• MDL Number: MFCD00128387
• PubChem SID: 164287328
• PubChem CID: 2064070

CALCULATED PROPERTIES

• Acid pKa: 14.53027
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3008168
• LogD (pH = 7.4): 3.3008168
• Log P: 3.3008168
• Molar Refractivity: 65.211 cm^3
• Polarizability: 24.236374 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 1.78

Product Information

• Purity: 95%