4-methyl-3-(trifluoromethyl)aniline

• ChemBase ID: 6969
• Molecular Formular: C8H8F3N
• Molecular Mass: 175.1510296
• Monoisotopic Mass: 175.06088392
• SMILES: c1(ccc(cc1C(F)(F)F)N)C
• Canonical SMILES: Nc1ccc(c(c1)C(F)(F)F)C
• InChI: InChI=1S/C8H8F3N/c1-5-2-3-6(12)4-7(5)8(9,10)11/h2-4H,12H2,1H3
• InChIKey: JBCDCYFEJQHTTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-methyl-3-(trifluoromethyl)aniline
• Synonyms: 5-Amino-2-methylbenzotrifluoride; 4-Methyl-3-(trifluoromethyl)aniline; 3-(Trifluoromethyl)-4-methylaniline; 4-Methyl-3-(trifluoromethyl)aniline; 5-Amino-2-methylbenzotrifluoride; 3-Trifluoromethyl-p-toluidine; 4-methyl-3-(trifluoromethyl)aniline; 3-(三氟甲基)-4-甲基苯胺; 4-甲基-3-(三氟甲基)苯胺; 5-氨基-2-甲基三氟甲苯

Database IDs

• CAS Number: 65934-74-9
• EC Number: 000-000-0
• MDL Number: MFCD01631582
• Beilstein Number: 6776230
• PubChem SID: 160970276; 24879609
• PubChem CID: 2737715

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5280585
• LogD (pH = 7.4): 2.535494
• Log P: 2.5355897
• Molar Refractivity: 41.7733 cm^3
• Polarizability: 14.383406 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 204 °C(lit.); 204°C; 204°C; 85-86°C/8mm
• Flash Point: 101 °C; 101.7°C; 102°C(216°F); 213.8 °F
• Density: 1.22; 1.220 g/mL at 25 °C(lit.); 1.240
• Refractive Index: 1.4905; n20/D 1.490(lit.)
• Hydrophobicity(logP): 2.787

Safety Information

• Storage Warning: Irritant; TOXIC
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%; 98%; 98+%
• Linear Formula: CF3C6H3(CH3)NH2

DETAILS

Sigma Aldrich - 559423

Packaging
1, 5 g in glass bottle