2,4-bis(trifluoromethyl)aniline

• ChemBase ID: 9514
• Molecular Formular: C8H5F6N
• Molecular Mass: 229.1224192
• Monoisotopic Mass: 229.03261849
• SMILES: c1c(cc(c(c1)N)C(F)(F)F)C(F)(F)F
• Canonical SMILES: Nc1ccc(cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H5F6N/c9-7(10,11)4-1-2-6(15)5(3-4)8(12,13)14/h1-3H,15H2
• InChIKey: UIWVOUBVGBJRNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-bis(trifluoromethyl)aniline
• IUPAC Traditional name: 2,4-bis(trifluoromethyl)aniline
• Synonyms: 2,4-Bis(trifluoromethyl)aniline; 2,4-Bis(trifluoromethyl)aniline 98%; 2,4-Bis(trifluoromethyl)aniline; 2,4-DitrifluoroMethylaniline; 2,4-双(三氟甲基)苯胺

Database IDs

• CAS Number: 367-71-5
• EC Number: 000-000-0
• MDL Number: MFCD00236209
• Beilstein Number: 3319910
• PubChem SID: 160972821
• PubChem CID: 602856

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.899943
• LogD (pH = 7.4): 2.9000158
• Log P: 2.9000168
• Molar Refractivity: 42.7058 cm^3
• Polarizability: 14.363007 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 50°C/0.4mm; 50°C/0.4mm
• Refractive Index: 1.4372

Safety Information

• Storage Warning: TOXIC; Toxic/Harmful/Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: X
• UN Number: UN2810
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-33-36/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS08
• GHS Hazard statements: H331-H302-H312-H315-H319-H373
• GHS Precautionary statements: P260-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%