2-chloro-N-(3-fluorophenyl)acetamide

• ChemBase ID: 7762
• Molecular Formular: C8H7ClFNO
• Molecular Mass: 187.5986832
• Monoisotopic Mass: 187.02001975
• SMILES: C(=O)(Nc1cc(F)ccc1)CCl
• Canonical SMILES: ClCC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C8H7ClFNO/c9-5-8(12)11-7-3-1-2-6(10)4-7/h1-4H,5H2,(H,11,12)
• InChIKey: BYGYGNMGANLDQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-fluorophenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(3-fluorophenyl)acetamide
• Synonyms: 2-Chloro-3'-fluoroacetanilide; N-(Chloroacetyl)-3-fluoroaniline 95%; 2-Chloro-N-(3-fluorophenyl)acetamide

Database IDs

• CAS Number: 350-81-2
• MDL Number: MFCD01034343
• PubChem SID: 160971069
• PubChem CID: 2388931

CALCULATED PROPERTIES

• Acid pKa: 12.997186
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8910019
• LogD (pH = 7.4): 1.8910009
• Log P: 1.8910019
• Molar Refractivity: 45.8906 cm^3
• Polarizability: 16.79837 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123 °C; 121-123°C

Safety Information

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

Product Information

• Purity: >95%; 97%