N-methyl-4-(trifluoromethyl)aniline

• ChemBase ID: 99432
• Molecular Formular: C8H8F3N
• Molecular Mass: 175.1510296
• Monoisotopic Mass: 175.06088392
• SMILES: N(c1ccc(cc1)C(F)(F)F)C
• Canonical SMILES: CNc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C8H8F3N/c1-12-7-4-2-6(3-5-7)8(9,10)11/h2-5,12H,1H3
• InChIKey: UTUYWZJPVLDHJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-(trifluoromethyl)aniline
• IUPAC Traditional name: N-methyl-4-(trifluoromethyl)aniline
• Synonyms: N-Methyl-4-(trifluoromethyl)aniline; 4-(Methylamino)benzotrifluoride; N-methyl-4-(trifluoromethyl)aniline; 4-(Trifluoromethyl)-N-methylaniline; 4-三氟甲基-N-甲基苯胺

Database IDs

• CAS Number: 22864-65-9
• MDL Number: MFCD07369717
• PubChem SID: 162085700; 24882379
• PubChem CID: 15099755

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2814121
• LogD (pH = 7.4): 2.323311
• Log P: 2.3238723
• Molar Refractivity: 42.2255 cm^3
• Polarizability: 14.450714 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105-106 °C/20 mmHg(lit.)
• Flash Point: 208.4 °F; 98 °C
• Density: 1.2394 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4888(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C8H8F3N

DETAILS

Sigma Aldrich - 631051

Packaging
1, 5 g in glass bottle