3-chloro-N-(4-chloro-2-fluorophenyl)propanamide

• ChemBase ID: 28229
• Molecular Formular: C9H8Cl2FNO
• Molecular Mass: 236.0703232
• Monoisotopic Mass: 234.99669746
• SMILES: N(c1c(cc(cc1)Cl)F)C(=O)CCCl
• Canonical SMILES: ClCCC(=O)Nc1ccc(cc1F)Cl
• InChI: InChI=1S/C9H8Cl2FNO/c10-4-3-9(14)13-8-2-1-6(11)5-7(8)12/h1-2,5H,3-4H2,(H,13,14)
• InChIKey: FIXJACKSCVRNAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 545385-13-5
• MDL Number: MFCD03390644
• PubChem SID: 160991536
• PubChem CID: 5155041

CALCULATED PROPERTIES

• Acid pKa: 11.931265
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7320592
• LogD (pH = 7.4): 2.732047
• Log P: 2.7320592
• Molar Refractivity: 55.3948 cm^3
• Polarizability: 20.572645 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.357

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%