3-(trifluoromethoxy)benzamide

• ChemBase ID: 9152
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: c1cc(cc(c1)C(=O)N)OC(F)(F)F
• Canonical SMILES: NC(=O)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C8H6F3NO2/c9-8(10,11)14-6-3-1-2-5(4-6)7(12)13/h1-4H,(H2,12,13)
• InChIKey: RRANUIMYSXUNCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethoxy)benzamide
• IUPAC Traditional name: 3-(trifluoromethoxy)benzamide
• Synonyms: 3-(Trifluoromethoxy)benzamide; 3-(Trifluoromethoxy)benzamide; 3-(Trifluoromethoxy)benzamide 97%; 3-(三氟甲氧基)苯甲酰胺

Database IDs

• CAS Number: 658-91-3
• MDL Number: MFCD00041512
• Beilstein Number: 2645012
• PubChem SID: 160972459
• PubChem CID: 522189

CALCULATED PROPERTIES

• Acid pKa: 14.02884
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2549973
• LogD (pH = 7.4): 2.2549977
• Log P: 2.2549977
• Molar Refractivity: 38.2067 cm^3
• Polarizability: 15.265382 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-116°C; 115-117°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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%; 99%