2-fluoro-4,6-bis(trifluoromethyl)benzamide

• ChemBase ID: 296912
• Molecular Formular: C9H4F7NO
• Molecular Mass: 275.1229824
• Monoisotopic Mass: 275.01811129
• SMILES: c1c(cc(c(c1C(F)(F)F)C(=O)N)F)C(F)(F)F
• Canonical SMILES: NC(=O)c1c(F)cc(cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H4F7NO/c10-5-2-3(8(11,12)13)1-4(9(14,15)16)6(5)7(17)18/h1-2H,(H2,17,18)
• InChIKey: JVKCWHQLKXFFJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4,6-bis(trifluoromethyl)benzamide
• IUPAC Traditional name: 2-fluoro-4,6-bis(trifluoromethyl)benzamide
• Synonyms: 2-Fluoro-4,6-bis(trifluoromethyl)benzamide; 2-氟-4,6双(三氟甲基)苯甲酰胺, JRD

Database IDs

• MDL Number: MFCD09258671
• PubChem SID: 180682443
• PubChem CID: 46737583

CALCULATED PROPERTIES

• Acid pKa: 11.835693
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7222853
• LogD (pH = 7.4): 2.7222993
• Log P: 2.722285
• Molar Refractivity: 47.3002 cm^3
• Polarizability: 16.201326 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-134°C

Safety Information

• 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: P280G-P305+P351+P338

Product Information

• Purity: 97%