2-chloro-N-[(3-fluorophenyl)methyl]acetamide

• ChemBase ID: 257088
• Molecular Formular: C9H9ClFNO
• Molecular Mass: 201.6252632
• Monoisotopic Mass: 201.03566981
• SMILES: C(=O)(NCc1cc(F)ccc1)CCl
• Canonical SMILES: ClCC(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C9H9ClFNO/c10-5-9(13)12-6-7-2-1-3-8(11)4-7/h1-4H,5-6H2,(H,12,13)
• InChIKey: ZDJJDJFJYVGNJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(3-fluorophenyl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(3-fluorophenyl)methyl]acetamide
• Synonyms: 2-chloro-N-[(3-fluorophenyl)methyl]acetamide

Database IDs

• MDL Number: MFCD11192629
• PubChem SID: 164312998
• PubChem CID: 21911739

CALCULATED PROPERTIES

• Acid pKa: 11.96044
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5979065
• LogD (pH = 7.4): 1.597896
• Log P: 1.5979066
• Molar Refractivity: 48.9448 cm^3
• Polarizability: 18.624842 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 1.706

Product Information

• Purity: 95%