2-fluoro-3-(trifluoromethyl)benzamide

• ChemBase ID: 7298
• Molecular Formular: C8H5F4NO
• Molecular Mass: 207.1250128
• Monoisotopic Mass: 207.03072667
• SMILES: c1cc(c(c(c1)C(=O)N)F)C(F)(F)F
• Canonical SMILES: NC(=O)c1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C8H5F4NO/c9-6-4(7(13)14)2-1-3-5(6)8(10,11)12/h1-3H,(H2,13,14)
• InChIKey: UHMUBYIIPNQHGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-3-(trifluoromethyl)benzamide
• IUPAC Traditional name: 2-fluoro-3-(trifluoromethyl)benzamide
• Synonyms: α,α,α,2-Tetrafluoro-m-toluamide; 2-Fluoro-3-(trifluoromethyl)benzamide; 2-Fluoro-3-(trifluoromethyl)benzamide; 2-Fluoro-3-(trifluoromethyl)benzamide 97%; alpha,alpha,alpha,2-Tetrafluoro-m-toluamide; α,α,α,2-四氟间甲苯酰胺; 2-氟-3-(三氟甲基)苯甲酰胺

Database IDs

• CAS Number: 207853-60-9
• MDL Number: MFCD00061146
• PubChem SID: 24878251; 160970605
• PubChem CID: 605688

CALCULATED PROPERTIES

• Acid pKa: 12.436494
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8444365
• LogD (pH = 7.4): 1.8444401
• Log P: 1.8444365
• Molar Refractivity: 41.3265 cm^3
• Polarizability: 14.397226 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-95°C; 94-97 °C(lit.); 94-97°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: FC6H3(CF3)CONH2

DETAILS

Sigma Aldrich - 537845

Packaging
1, 5 g in glass bottle