3-chloro-N-(3-chloro-2-methylphenyl)propanamide

• ChemBase ID: 60532
• Molecular Formular: C10H11Cl2NO
• Molecular Mass: 232.10644
• Monoisotopic Mass: 231.02176934
• SMILES: c1(c(NC(=O)CCCl)cccc1Cl)C
• Canonical SMILES: ClCCC(=O)Nc1cccc(c1C)Cl
• InChI: InChI=1S/C10H11Cl2NO/c1-7-8(12)3-2-4-9(7)13-10(14)5-6-11/h2-4H,5-6H2,1H3,(H,13,14)
• InChIKey: QWRHSZJKNGKNEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(3-chloro-2-methylphenyl)propanamide
• IUPAC Traditional name: 3-chloro-N-(3-chloro-2-methylphenyl)propanamide
• Synonyms: 3-Chloro-N-(3-chloro-2-methylphenyl)propanamide

Database IDs

• CAS Number: 39494-09-2
• MDL Number: MFCD02286133
• PubChem SID: 162026273
• PubChem CID: 235646

CALCULATED PROPERTIES

• Acid pKa: 13.991767
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.102779
• LogD (pH = 7.4): 3.1027787
• Log P: 3.102779
• Molar Refractivity: 60.2196 cm^3
• Polarizability: 22.54307 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