N,N-dimethyl-3-(trifluoromethyl)benzamide

• ChemBase ID: 93121
• Molecular Formular: C10H10F3NO
• Molecular Mass: 217.1877096
• Monoisotopic Mass: 217.07144861
• SMILES: N(C(=O)c1cc(ccc1)C(F)(F)F)(C)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C10H10F3NO/c1-14(2)9(15)7-4-3-5-8(6-7)10(11,12)13/h3-6H,1-2H3
• InChIKey: AVCRBLADHKZIJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-3-(trifluoromethyl)benzamide
• IUPAC Traditional name: N,N-dimethyl-3-(trifluoromethyl)benzamide
• Synonyms: N,N-Dimethyl-3-(trifluoromethyl)benzamide 99%; N,N-Dimethyl-3-(trifluoromethyl)benzamide; N,N-二甲基-3-(三氟甲基)苯酰胺

Database IDs

• CAS Number: 90238-10-1
• MDL Number: MFCD00274320
• PubChem SID: 24869302; 162079806
• PubChem CID: 688295

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1490862
• LogD (pH = 7.4): 2.1490867
• Log P: 2.1490867
• Molar Refractivity: 50.9035 cm^3
• Polarizability: 18.039183 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 223 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.255 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.479(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38-43-52/53
• Safety Statements: 26-36/37-61
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H319-H334-H335
• GHS Precautionary statements: P261-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 99%
• Linear Formula: CF3C6H4CON(CH3)2

DETAILS

Sigma Aldrich - 457329

Packaging
1, 5 g in glass bottle
Application
Reaction of N,N-dialkylbenzamides with sulfur tetrafluoride yields dialkyl-α,α-difluorobenzylamines.1