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

• ChemBase ID: 7764
• Molecular Formular: C8H7ClFNO
• Molecular Mass: 187.5986832
• Monoisotopic Mass: 187.02001975
• SMILES: C(=O)(Nc1ccc(F)cc1)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C8H7ClFNO/c9-5-8(12)11-7-3-1-6(10)2-4-7/h1-4H,5H2,(H,11,12)
• InChIKey: JDAWWCJBFPBHFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-fluorophenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(4-fluorophenyl)acetamide
• Synonyms: N-Chloroacetyl-4-fluoroaniline; 2-Chloro-4'-fluoroacetanilide; 2-chloro-N-(4-fluorophenyl)acetamide; N-(Chloroacetyl)-4-fluoroaniline; 2-Chloro-4'-fluoroacetanilide; 2-Chloro-N-(4-fluorophenyl)acetamide; N-(Chloroacetyl)-4-fluoroaniline 97%; 2-氯-4'-氟乙酰苯胺

Database IDs

• CAS Number: 351-04-2
• MDL Number: MFCD00015730
• PubChem SID: 160971071
• PubChem CID: 532065

CALCULATED PROPERTIES

• Acid pKa: 13.69621
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8910019
• LogD (pH = 7.4): 1.8910017
• Log P: 1.8910019
• Molar Refractivity: 45.8906 cm^3
• Polarizability: 16.79802 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.175

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: 95%; 97%; 98%