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

• ChemBase ID: 60520
• Molecular Formular: C9H9ClFNO
• Molecular Mass: 201.6252632
• Monoisotopic Mass: 201.03566981
• SMILES: C(=O)(Nc1cc(F)ccc1)CCCl
• Canonical SMILES: ClCCC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C9H9ClFNO/c10-5-4-9(13)12-8-3-1-2-7(11)6-8/h1-3,6H,4-5H2,(H,12,13)
• InChIKey: NXEZFWIYWQILFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 100638-26-4
• MDL Number: MFCD01213656
• PubChem SID: 162026261
• PubChem CID: 3555695

CALCULATED PROPERTIES

• Acid pKa: 13.597569
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1280146
• LogD (pH = 7.4): 2.1280143
• Log P: 2.1280146
• Molar Refractivity: 50.59 cm^3
• Polarizability: 18.614454 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.154

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%