4-(trifluoromethyl)benzamide

• ChemBase ID: 9226
• Molecular Formular: C8H6F3NO
• Molecular Mass: 189.1345496
• Monoisotopic Mass: 189.04014848
• SMILES: FC(F)(F)c1ccc(cc1)C(=O)N
• Canonical SMILES: NC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C8H6F3NO/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H2,12,13)
• InChIKey: WEJHBEDHLLBJFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)benzamide
• IUPAC Traditional name: P-trifluoromethylbenzamide
• Synonyms: 4-(Trifluoromethyl)benzamide; 4-Carbamoylbenzotrifluoride; 4-(Trifluoromethyl)benzamide 99%; 4-(Trifluoromethyl)benzamide; alpha,alpha,alpha-Trifluoro-p-toluamide; p-TRIFLUOROMETHYLBENZAMIDE; 4-(三氟甲基)苯甲酰胺

Database IDs

• CAS Number: 1891-90-3
• EC Number: 217-571-9
• MDL Number: MFCD00007998
• Beilstein Number: 2098929
• PubChem SID: 160972533; 24857042
• PubChem CID: 74684

CALCULATED PROPERTIES

• Acid pKa: 14.298958
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7017341
• LogD (pH = 7.4): 1.7017347
• Log P: 1.7017345
• Molar Refractivity: 41.1101 cm^3
• Polarizability: 14.462318 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181-183°C; 182-186°C; 184-185°C; 184-186 °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: 26-36; 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: 98%; 98+%; 99%
• Linear Formula: CF3C6H4CONH2

DETAILS

MP Biomedicals - 05218030

MP Biomedicals Rare Chemical collection