2-methyl-3-(trifluoromethyl)aniline

• ChemBase ID: 6961
• Molecular Formular: C8H8F3N
• Molecular Mass: 175.1510296
• Monoisotopic Mass: 175.06088392
• SMILES: c1ccc(c(c1N)C)C(F)(F)F
• Canonical SMILES: Nc1cccc(c1C)C(F)(F)F
• InChI: InChI=1S/C8H8F3N/c1-5-6(8(9,10)11)3-2-4-7(5)12/h2-4H,12H2,1H3
• InChIKey: TWLDBACVSHADLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-methyl-3-(trifluoromethyl)aniline
• Synonyms: 3-Amino-2-methylbenzotrifluoride; 3-Amino-2-methylbenzotrifluoride; 3-Trifluoromethyl-o-toluidine; 2-methyl-3-(trifluoromethyl)aniline; 2-Methyl-3-trifluoro methyl aniline; 2-Methyl-3-(trifluoromethyl)aniline; 3-Amino-2-methylbenzotrifluoride 98%; 2-Methyl-3-(trifluoromethyl)aniline; 3-氨基-2-甲基三氟甲苯; 2-甲基-3-(三氟甲基)苯胺

Database IDs

• CAS Number: 54396-44-0
• EC Number: 259-145-5
• MDL Number: MFCD00153216
• Beilstein Number: 2832865
• PubChem SID: 160970268; 24863398
• PubChem CID: 2735932

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.533254
• LogD (pH = 7.4): 2.5355601
• Log P: 2.5355897
• Molar Refractivity: 41.7733 cm^3
• Polarizability: 14.384188 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-40°C; 37-42°C; 38-42 °C(lit.); 38-42°CC
• Boiling Point: 62-64°C/4mm; 62-64°C/4mm
• Flash Point: 204.8 °F; 96 °C; 96°C; 98°C(208°F)
• Density: 1.300
• Hydrophobicity(logP): 2.737

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2811
• 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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Linear Formula: CH3C6H3(CF3)NH2

DETAILS

Sigma Aldrich - 375705

Packaging
1, 5 g in glass bottle