2-methyl-5-(trifluoromethyl)aniline

• ChemBase ID: 6962
• Molecular Formular: C8H8F3N
• Molecular Mass: 175.1510296
• Monoisotopic Mass: 175.06088392
• SMILES: c1c(c(ccc1C(F)(F)F)C)N
• Canonical SMILES: Cc1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C8H8F3N/c1-5-2-3-6(4-7(5)12)8(9,10)11/h2-4H,12H2,1H3
• InChIKey: BCLCKENDTZITFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-methyl-5-(trifluoromethyl)aniline
• Synonyms: 3-Amino-4-methylbenzotrifluoride; 2-Methyl-5-(trifluoromethyl)aniline; 2-Amino-4-(trifluoromethyl)toluene; 3-Amino-4-methylbenzotrifluoride 98%; 2-methyl-5-(trifluoromethyl)aniline; 3-Amino-4-methylbenzotrifluoride; 2-Methyl-5-(trifluoromethyl)aniline; 3-氨基-4-甲基三氟甲苯

Database IDs

• CAS Number: 25449-96-1
• MDL Number: MFCD00134580
• PubChem SID: 160970269
• PubChem CID: 2735933

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5338364
• LogD (pH = 7.4): 2.5355675
• Log P: 2.5355897
• Molar Refractivity: 41.7733 cm^3
• Polarizability: 14.38339 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-38°C; 36-40°C; 36-40°C; 37 - 38°C
• Flash Point: 96°C
• Hydrophobicity(logP): 2.737

Safety Information

• Storage Warning: IRRITANT-HARMFUL; Toxic/Irritant
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%