N-(5-fluoro-2,4-dinitrophenyl)acetamide

• ChemBase ID: 131899
• Molecular Formular: C8H6FN3O5
• Molecular Mass: 243.1487432
• Monoisotopic Mass: 243.02914853
• SMILES: CC(=O)Nc1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])F
• Canonical SMILES: CC(=O)Nc1cc(F)c(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C8H6FN3O5/c1-4(13)10-6-2-5(9)7(11(14)15)3-8(6)12(16)17/h2-3H,1H3,(H,10,13)
• InChIKey: LZBXUWOTXPNTNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-fluoro-2,4-dinitrophenyl)acetamide
• IUPAC Traditional name: N-(5-fluoro-2,4-dinitrophenyl)acetamide
• Synonyms: 2,4-Dinitro-5-fluoroacetanilide

Database IDs

• CAS Number: 1548-18-1
• MDL Number: MFCD00047669
• PubChem SID: 24894039; 162226176
• PubChem CID: 258896

CALCULATED PROPERTIES

• Acid pKa: 11.141351
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2336255
• LogD (pH = 7.4): 1.2335516
• Log P: 1.2336265
• Molar Refractivity: 55.7868 cm^3
• Polarizability: 19.053974 Å^3
• Polar Surface Area: 120.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C