2-chloro-N-(3,4-dichlorophenyl)propanamide

• ChemBase ID: 26993
• Molecular Formular: C9H8Cl3NO
• Molecular Mass: 252.52492
• Monoisotopic Mass: 250.96714692
• SMILES: C(=O)(Nc1cc(c(cc1)Cl)Cl)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C9H8Cl3NO/c1-5(10)9(14)13-6-2-3-7(11)8(12)4-6/h2-5H,1H3,(H,13,14)
• InChIKey: DAFPFECFVGRHLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971920
• PubChem SID: 160990300
• PubChem CID: 14437404

CALCULATED PROPERTIES

• Acid pKa: 13.089823
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5251536
• LogD (pH = 7.4): 3.5251527
• Log P: 3.5251536
• Molar Refractivity: 59.7777 cm^3
• Polarizability: 22.7609 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.957

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%