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

• ChemBase ID: 27049
• Molecular Formular: C9H9ClFNO
• Molecular Mass: 201.6252632
• Monoisotopic Mass: 201.03566981
• SMILES: c1(CNC(=O)CCl)c(F)cccc1
• Canonical SMILES: ClCC(=O)NCc1ccccc1F
• InChI: InChI=1S/C9H9ClFNO/c10-5-9(13)12-6-7-3-1-2-4-8(7)11/h1-4H,5-6H2,(H,12,13)
• InChIKey: XOVDAXFGBGURQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 895367-63-2
• MDL Number: MFCD08076774
• PubChem SID: 160990356
• PubChem CID: 16226843

CALCULATED PROPERTIES

• Acid pKa: 11.956854
• 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: 18.624716 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Partition Coefficient: 1.91
• Hydrophobicity(logP): 1.706

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%