2-chloro-N-[(3,4-dichlorophenyl)methyl]acetamide

• ChemBase ID: 27076
• Molecular Formular: C9H8Cl3NO
• Molecular Mass: 252.52492
• Monoisotopic Mass: 250.96714692
• SMILES: c1(c(ccc(c1)CNC(=O)CCl)Cl)Cl
• Canonical SMILES: ClCC(=O)NCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C9H8Cl3NO/c10-4-9(14)13-5-6-1-2-7(11)8(12)3-6/h1-3H,4-5H2,(H,13,14)
• InChIKey: PJMJMKONEFOACK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(3,4-dichlorophenyl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(3,4-dichlorophenyl)methyl]acetamide
• Synonyms: 2-Chloro-N-(3,4-dichlorobenzyl)acetamide

Database IDs

• MDL Number: MFCD03362899
• PubChem SID: 160990383
• PubChem CID: 3460813

CALCULATED PROPERTIES

• Acid pKa: 11.16356
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6632931
• LogD (pH = 7.4): 2.6632278
• Log P: 2.663294
• Molar Refractivity: 58.338 cm^3
• Polarizability: 22.767773 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