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

• ChemBase ID: 6704
• Molecular Formular: C8H7ClFNO
• Molecular Mass: 187.5986832
• Monoisotopic Mass: 187.02001975
• SMILES: Fc1ccc(c(c1)Cl)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1Cl)F
• InChI: InChI=1S/C8H7ClFNO/c1-5(12)11-8-3-2-6(10)4-7(8)9/h2-4H,1H3,(H,11,12)
• InChIKey: ZULZFLOGABTQFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-4-fluorophenyl)acetamide
• IUPAC Traditional name: N-(2-chloro-4-fluorophenyl)acetamide
• Synonyms: 2'-Chloro-4'-fluoroacetanilide; N-(2-Chloro-4-fluorophenyl)acetamide; 2'-Chloro-4'-fluoroacetanilide; 2'-Chloro-4'-fluoroacetanilide 99%; 2′-Chloro-4′-fluoroacetanilide; 2'-氯-4'-氟乙酰苯胺; 2′-氯-4′-氟乙酰苯胺

Database IDs

• CAS Number: 399-35-9
• EC Number: 000-000-0
• MDL Number: MFCD00042594
• Beilstein Number: 2719131
• PubChem SID: 24861218; 160970011
• PubChem CID: 589419

CALCULATED PROPERTIES

• Acid pKa: 13.020914
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9577028
• LogD (pH = 7.4): 1.9577018
• Log P: 1.9577028
• Molar Refractivity: 45.9422 cm^3
• Polarizability: 16.856173 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-118°C; 117-119 °C(lit.); 117-119°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Linear Formula: CH3CONHC6H3(Cl)F