3,5-bis(trifluoromethyl)benzamide

• ChemBase ID: 9499
• Molecular Formular: C9H5F6NO
• Molecular Mass: 257.1325192
• Monoisotopic Mass: 257.02753311
• SMILES: NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• Canonical SMILES: NC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H5F6NO/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15/h1-3H,(H2,16,17)
• InChIKey: YNOPIKHMZIOWHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(trifluoromethyl)benzamide
• IUPAC Traditional name: 3,5-bis(trifluoromethyl)benzamide
• Synonyms: 3,5-Bis(trifluoromethyl)benzamide 97%; 3,5-Bis(trifluoromethyl)benzamide; 3,5-Bis(trifluoromethyl)benzamide; 3,5-二(三氟甲基)苯甲酰胺; 3,5-双(三氟甲基)苯甲酰胺

Database IDs

• CAS Number: 22227-26-5
• EC Number: 244-849-7
• MDL Number: MFCD00015511
• Beilstein Number: 4734142
• PubChem SID: 160972806; 24879835
• PubChem CID: 519927

CALCULATED PROPERTIES

• Acid pKa: 13.719398
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5795825
• LogD (pH = 7.4): 2.5795832
• Log P: 2.5795832
• Molar Refractivity: 47.0838 cm^3
• Polarizability: 16.177153 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-162°C; 161-163°C; 163-167 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: (CF3)2C6H3CONH2

DETAILS

Sigma Aldrich - 559997

Packaging
1, 5 g in glass bottle