3-fluoro-5-(trifluoromethyl)benzamide

• ChemBase ID: 7559
• Molecular Formular: C8H5F4NO
• Molecular Mass: 207.1250128
• Monoisotopic Mass: 207.03072667
• SMILES: c1(cc(cc(c1)C(=O)N)F)C(F)(F)F
• Canonical SMILES: Fc1cc(cc(c1)C(F)(F)F)C(=O)N
• InChI: InChI=1S/C8H5F4NO/c9-6-2-4(7(13)14)1-5(3-6)8(10,11)12/h1-3H,(H2,13,14)
• InChIKey: BBUBHNZCRQRAQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-(trifluoromethyl)benzamide
• IUPAC Traditional name: 3-fluoro-5-(trifluoromethyl)benzamide
• Synonyms: alpha,alpha,alpha,5-Tetrafluoro-m-toluamide; 3-Fluoro-5-(trifluoromethyl)benzamide; 3-Fluoro-5-(trifluoromethyl)benzamide; 3-Fluoro-5-(trifluoromethyl)benzamide 97%; 3-氟-5-(三氟甲基)苯甲酰胺

Database IDs

• CAS Number: 207986-20-7
• MDL Number: MFCD00061149
• PubChem SID: 160970866
• PubChem CID: 2737544

CALCULATED PROPERTIES

• Acid pKa: 13.466587
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8444362
• LogD (pH = 7.4): 1.8444369
• Log P: 1.8444365
• Molar Refractivity: 41.3265 cm^3
• Polarizability: 14.396334 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-117°C; 115-117°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%