N-(4-chloro-2-fluorophenyl)acetamide

• ChemBase ID: 6654
• Molecular Formular: C8H7ClFNO
• Molecular Mass: 187.5986832
• Monoisotopic Mass: 187.02001975
• SMILES: Clc1ccc(c(c1)F)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1F)Cl
• InChI: InChI=1S/C8H7ClFNO/c1-5(12)11-8-3-2-6(9)4-7(8)10/h2-4H,1H3,(H,11,12)
• InChIKey: GVRKNSAEOVXHOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-2-fluorophenyl)acetamide
• IUPAC Traditional name: 2-fluoro-4-chloroacetanilide
• Synonyms: N-(4-Chloro-2-fluorophenyl)acetamide; 4'-Chloro-2'-fluoroacetanilide; 4'-Chloro-2'-fluoroacetanilide; 4'-Chloro-2'-fluoroacetanilide 98%; 4'-氯-2'-氟乙酰苯胺

Database IDs

• CAS Number: 59280-70-5
• EC Number: 000-000-0
• MDL Number: MFCD00042520
• Beilstein Number: 2092371
• PubChem SID: 160969961
• PubChem CID: 853174

CALCULATED PROPERTIES

• Acid pKa: 12.064309
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9577026
• LogD (pH = 7.4): 1.9576938
• Log P: 1.9577028
• Molar Refractivity: 45.9422 cm^3
• Polarizability: 16.841187 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-156°C; 154-158°C; 165°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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%