2-fluoro-6-(trifluoromethyl)benzamide

• ChemBase ID: 97327
• Molecular Formular: C8H5F4NO
• Molecular Mass: 207.1250128
• Monoisotopic Mass: 207.03072667
• SMILES: NC(=O)c1c(cccc1C(F)(F)F)F
• Canonical SMILES: NC(=O)c1c(F)cccc1C(F)(F)F
• InChI: InChI=1S/C8H5F4NO/c9-5-3-1-2-4(8(10,11)12)6(5)7(13)14/h1-3H,(H2,13,14)
• InChIKey: BYQGJCJJFXIYHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-(trifluoromethyl)benzamide
• IUPAC Traditional name: 2-fluoro-6-(trifluoromethyl)benzamide
• Synonyms: 2-Fluoro-6-(trifluoromethyl)benzamide; 2-Fluoro-6-(trifluoromethyl)benzamide 97%; 2-氟-6-(三氟甲基)苯甲酰胺

Database IDs

• CAS Number: 144851-59-2
• MDL Number: MFCD00083555
• PubChem SID: 24878412; 162083937
• PubChem CID: 2737542

CALCULATED PROPERTIES

• Acid pKa: 12.049154
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8444366
• LogD (pH = 7.4): 1.8444452
• Log P: 1.8444365
• Molar Refractivity: 41.3265 cm^3
• Polarizability: 14.398569 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-147 °C(lit.); 144-147°C

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: FC6H3(CF3)CONH2

DETAILS

Sigma Aldrich - 539619

Packaging
1 g in glass bottle