2-chloro-N-(2,6-dichlorophenyl)propanamide

• ChemBase ID: 27022
• Molecular Formular: C9H8Cl3NO
• Molecular Mass: 252.52492
• Monoisotopic Mass: 250.96714692
• SMILES: N(c1c(Cl)cccc1Cl)C(=O)C(Cl)C
• Canonical SMILES: CC(C(=O)Nc1c(Cl)cccc1Cl)Cl
• InChI: InChI=1S/C9H8Cl3NO/c1-5(10)9(14)13-8-6(11)3-2-4-7(8)12/h2-5H,1H3,(H,13,14)
• InChIKey: IBMAPKQNFTUQJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,6-dichlorophenyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(2,6-dichlorophenyl)propanamide
• Synonyms: 2-Chloro-N-(2,6-dichlorophenyl)propanamide

Database IDs

• MDL Number: MFCD08444157
• PubChem SID: 160990329
• PubChem CID: 16226971

CALCULATED PROPERTIES

• Acid pKa: 11.279729
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.525153
• LogD (pH = 7.4): 3.5250993
• Log P: 3.5251536
• Molar Refractivity: 59.7777 cm^3
• Polarizability: 22.760593 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 2.377

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%