3-chloro-N-(2-chlorophenyl)propanamide

• ChemBase ID: 60523
• Molecular Formular: C9H9Cl2NO
• Molecular Mass: 218.07986
• Monoisotopic Mass: 217.00611927
• SMILES: N(C(=O)CCCl)c1c(Cl)cccc1
• Canonical SMILES: ClCCC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C9H9Cl2NO/c10-6-5-9(13)12-8-4-2-1-3-7(8)11/h1-4H,5-6H2,(H,12,13)
• InChIKey: SYKFGYQIAQITOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(2-chlorophenyl)propanamide
• IUPAC Traditional name: 3-chloro-N-(2-chlorophenyl)propanamide
• Synonyms: 3-Chloro-N-(2-chlorophenyl)propanamide

Database IDs

• CAS Number: 21261-72-3
• MDL Number: MFCD02973949
• PubChem SID: 162026264
• PubChem CID: 5150991

CALCULATED PROPERTIES

• Acid pKa: 12.694698
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5893574
• LogD (pH = 7.4): 2.5893552
• Log P: 2.5893574
• Molar Refractivity: 55.1784 cm^3
• Polarizability: 20.799952 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.874

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%