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

• ChemBase ID: 311916
• Molecular Formular: C11H13Cl2NO
• Molecular Mass: 246.13302
• Monoisotopic Mass: 245.0374194
• SMILES: c1(c(cc(cc1C)C)Cl)NC(=O)CCCl
• Canonical SMILES: ClCCC(=O)Nc1c(C)cc(cc1Cl)C
• InChI: InChI=1S/C11H13Cl2NO/c1-7-5-8(2)11(9(13)6-7)14-10(15)3-4-12/h5-6H,3-4H2,1-2H3,(H,14,15)
• InChIKey: DIOREOYQCMOQRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 449169-93-1
• MDL Number: MFCD02965538

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6162002
• LogD (pH = 7.4): 3.616199
• Log P: 3.6162002
• Molar Refractivity: 65.2608 cm^3
• Polarizability: 24.311707 Å^3
• Polar Surface Area: 29.1 Å^2