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

• ChemBase ID: 252723
• Molecular Formular: C9H8Cl3NO
• Molecular Mass: 252.52492
• Monoisotopic Mass: 250.96714692
• SMILES: c1(NC(=O)CCCl)c(Cl)cccc1Cl
• Canonical SMILES: ClCCC(=O)Nc1c(Cl)cccc1Cl
• InChI: InChI=1S/C9H8Cl3NO/c10-5-4-8(14)13-9-6(11)2-1-3-7(9)12/h1-3H,4-5H2,(H,13,14)
• InChIKey: NEVQMNGGZJHABG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 35714-74-0
• MDL Number: MFCD02286132
• PubChem SID: 164308633
• PubChem CID: 360214

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 11.732708
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1934018
• LogD (pH = 7.4): 3.193383
• Log P: 3.193402
• Molar Refractivity: 59.9832 cm^3
• Polarizability: 22.757217 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.827

Product Information

• Purity: 95%