2-chloro-N-[(4-fluorophenyl)methyl]acetamide

• ChemBase ID: 18995
• Molecular Formular: C9H9ClFNO
• Molecular Mass: 201.6252632
• Monoisotopic Mass: 201.03566981
• SMILES: C(=O)(NCc1ccc(F)cc1)CCl
• Canonical SMILES: ClCC(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C9H9ClFNO/c10-5-9(13)12-6-7-1-3-8(11)4-2-7/h1-4H,5-6H2,(H,12,13)
• InChIKey: KNOOZPRRCORIDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(4-fluorophenyl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(4-fluorophenyl)methyl]acetamide
• Synonyms: 2-Chloro-N-(4-fluorobenzyl)acetamide; 2-chloro-N-[(4-fluorophenyl)methyl]acetamide

Database IDs

• CAS Number: 257279-75-7
• MDL Number: MFCD00751062
• PubChem SID: 160982302
• PubChem CID: 2303709

CALCULATED PROPERTIES

• Polarizability: 18.624855 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.960403
• 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

PROPERTIES

Physical Property

• Melting Point: 111 - 112 °C; 111-112°C
• Hydrophobicity(logP): 1.706

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%