3-chloro-N-(4-chlorophenyl)propanamide

• ChemBase ID: 60525
• Molecular Formular: C9H9Cl2NO
• Molecular Mass: 218.07986
• Monoisotopic Mass: 217.00611927
• SMILES: C(=O)(Nc1ccc(Cl)cc1)CCCl
• Canonical SMILES: ClCCC(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C9H9Cl2NO/c10-6-5-9(13)12-8-3-1-7(11)2-4-8/h1-4H,5-6H2,(H,12,13)
• InChIKey: XHQYWNFRAYYHIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(4-chlorophenyl)propanamide
• IUPAC Traditional name: 3-chloro-N-(4-chlorophenyl)propanamide
• Synonyms: 3-Chloro-N-(4-chlorophenyl)propanamide

Database IDs

• CAS Number: 19314-16-0
• MDL Number: MFCD02286134
• PubChem SID: 162026266
• PubChem CID: 177064

CALCULATED PROPERTIES

• Acid pKa: 14.089304
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5893574
• LogD (pH = 7.4): 2.5893574
• Log P: 2.5893574
• Molar Refractivity: 55.1784 cm^3
• Polarizability: 20.784246 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 2.724

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%