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

• ChemBase ID: 118879
• Molecular Formular: C9H9ClFNO
• Molecular Mass: 201.6252632
• Monoisotopic Mass: 201.03566981
• SMILES: C(=O)(Nc1ccc(F)cc1)CCCl
• Canonical SMILES: ClCCC(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C9H9ClFNO/c10-6-5-9(13)12-8-3-1-7(11)2-4-8/h1-4H,5-6H2,(H,12,13)
• InChIKey: WXMWLNAPEHYULF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 56767-37-4
• MDL Number: MFCD00018973
• PubChem SID: 162102834
• PubChem CID: 532056

CALCULATED PROPERTIES

• Acid pKa: 14.400609
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1280146
• LogD (pH = 7.4): 2.1280146
• Log P: 2.1280146
• Molar Refractivity: 50.59 cm^3
• Polarizability: 18.614115 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Partition Coefficient: 1.866
• Hydrophobicity(logP): 2.154

Product Information

• Purity: 95%; 95+%