N-methyl-2-(trifluoromethyl)aniline

• ChemBase ID: 7781
• Molecular Formular: C8H8F3N
• Molecular Mass: 175.1510296
• Monoisotopic Mass: 175.06088392
• SMILES: c1ccc(c(c1)C(F)(F)F)NC
• Canonical SMILES: CNc1ccccc1C(F)(F)F
• InChI: InChI=1S/C8H8F3N/c1-12-7-5-3-2-4-6(7)8(9,10)11/h2-5,12H,1H3
• InChIKey: RNRDHZGWBBEZBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(trifluoromethyl)aniline
• IUPAC Traditional name: N-methyl-2-(trifluoromethyl)aniline
• Synonyms: 2-(Methylamino)benzotrifluoride; 2-(Methylamino)benzotrifluoride 97%; 2-(Trifluoromethyl)-N-methylaniline; 2-三氟甲基-N-甲基苯胺

Database IDs

• CAS Number: 14925-10-1
• MDL Number: MFCD00052196
• PubChem SID: 160971088; 24882382
• PubChem CID: 2760894

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3231602
• LogD (pH = 7.4): 2.3238635
• Log P: 2.3238723
• Molar Refractivity: 42.2255 cm^3
• Polarizability: 14.451614 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 177 °C(lit.); 67-69°C/20mm
• Flash Point: 37 °C; 98.6 °F
• Density: 1.2290 g/mL at 25 °C(lit.)
• Refractive Index: 1.485; n20/D 1.4880(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36-43
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 96%; 97%
• Empirical Formula (Hill Notation): C8H8F3N

DETAILS

Sigma Aldrich - 631078

Packaging
1, 5 g in glass bottle