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

• ChemBase ID: 60522
• Molecular Formular: C9H9ClFNO
• Molecular Mass: 201.6252632
• Monoisotopic Mass: 201.03566981
• SMILES: N(C(=O)CCCl)c1c(F)cccc1
• Canonical SMILES: ClCCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C9H9ClFNO/c10-6-5-9(13)12-8-4-2-1-3-7(8)11/h1-4H,5-6H2,(H,12,13)
• InChIKey: WGOCBWOFSIVDSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 349097-66-1
• MDL Number: MFCD01357336
• PubChem SID: 162026263
• PubChem CID: 4256029

CALCULATED PROPERTIES

• Acid pKa: 11.941388
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1280146
• LogD (pH = 7.4): 2.128003
• Log P: 2.1280146
• Molar Refractivity: 50.59 cm^3
• Polarizability: 18.615019 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.554

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%