2-(trifluoromethyl)benzamide

• ChemBase ID: 9224
• Molecular Formular: C8H6F3NO
• Molecular Mass: 189.1345496
• Monoisotopic Mass: 189.04014848
• SMILES: FC(F)(F)c1c(C(=O)N)cccc1
• Canonical SMILES: NC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C8H6F3NO/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-4H,(H2,12,13)
• InChIKey: QBAYIBZITZBSFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)benzamide
• IUPAC Traditional name: 2-trifluoromethylbenzamide
• Synonyms: 2-(Trifluoromethyl)benzamide 98%; 2-(Trifluoromethyl)benzamide; o-TRIFLUOROMETHYLBENZAMIDE; 2-(Trifluoromethyl)benzamide; alpha,alpha,alpha-Trifluoro-o-toluamide; 2-(三氟甲基)苯甲酰胺

Database IDs

• CAS Number: 360-64-5
• EC Number: 206-637-2
• MDL Number: MFCD00014798
• Beilstein Number: 2616148
• PubChem SID: 160972531; 24881517
• PubChem CID: 67759

CALCULATED PROPERTIES

• Acid pKa: 13.714006
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7017344
• LogD (pH = 7.4): 1.7017348
• Log P: 1.7017345
• Molar Refractivity: 41.1101 cm^3
• Polarizability: 14.463482 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-164 °C(lit.); 161-162°C; 161-164°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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%; 98%; 98+%
• Empirical Formula (Hill Notation): C8H6F3NO

DETAILS

MP Biomedicals - 05218008

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 594512

Packaging
1 g in glass bottle