N-(3-chloro-4-fluorophenyl)acetamide

• ChemBase ID: 94143
• Molecular Formular: C8H7ClFNO
• Molecular Mass: 187.5986832
• Monoisotopic Mass: 187.02001975
• SMILES: N(c1cc(c(cc1)F)Cl)C(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C8H7ClFNO/c1-5(12)11-6-2-3-8(10)7(9)4-6/h2-4H,1H3,(H,11,12)
• InChIKey: ALPHMTFVUKDBGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-fluorophenyl)acetamide
• IUPAC Traditional name: N-(3-chloro-4-fluorophenyl)acetamide
• Synonyms: N-(3-Chloro-4-fluorophenyl)acetamide; 3'-Chloro-4'-fluoroacetanilide 98%; 3'-Chloro-4'-fluoroacetanilide; 3'-氟-4'-氟乙酰苯胺

Database IDs

• CAS Number: 877-90-7
• MDL Number: MFCD00018095
• PubChem SID: 162080798
• PubChem CID: 589188

CALCULATED PROPERTIES

• Acid pKa: 14.303668
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9577028
• LogD (pH = 7.4): 1.9577028
• Log P: 1.9577028
• Molar Refractivity: 45.9422 cm^3
• Polarizability: 16.866508 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-119°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%