3-chloro-N-(2,4,6-trimethylphenyl)propanamide

• ChemBase ID: 28279
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: c1(NC(=O)CCCl)c(cc(cc1C)C)C
• Canonical SMILES: ClCCC(=O)Nc1c(C)cc(cc1C)C
• InChI: InChI=1S/C12H16ClNO/c1-8-6-9(2)12(10(3)7-8)14-11(15)4-5-13/h6-7H,4-5H2,1-3H3,(H,14,15)
• InChIKey: QQSDUFSTDSMUBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(2,4,6-trimethylphenyl)propanamide
• IUPAC Traditional name: 3-chloro-N-(2,4,6-trimethylphenyl)propanamide
• Synonyms: 3-Chloro-N-mesitylpropanamide

Database IDs

• CAS Number: 100141-43-3
• MDL Number: MFCD03385087
• PubChem SID: 160991586
• PubChem CID: 5068656

CALCULATED PROPERTIES

• Acid pKa: 14.870586
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5255768
• LogD (pH = 7.4): 3.5255768
• Log P: 3.5255768
• Molar Refractivity: 65.4972 cm^3
• Polarizability: 24.159752 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