2,5-difluoro-4-(trifluoromethyl)aniline

• ChemBase ID: 93147
• Molecular Formular: C7H4F5N
• Molecular Mass: 197.105376
• Monoisotopic Mass: 197.02639023
• SMILES: FC(c1c(cc(c(c1)F)N)F)(F)F
• Canonical SMILES: Fc1cc(c(cc1N)F)C(F)(F)F
• InChI: InChI=1S/C7H4F5N/c8-4-2-6(13)5(9)1-3(4)7(10,11)12/h1-2H,13H2
• InChIKey: FPEXXFHBKBTGJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-difluoro-4-(trifluoromethyl)aniline
• IUPAC Traditional name: 2,5-difluoro-4-(trifluoromethyl)aniline
• Synonyms: 2,5-Difluoro-4-(trifluoromethyl)aniline; 4-Amino-2,5-difluorobenzotrifluoride; 4-Amino-2,5-difluorobenzotrifluoride; 2,5-Difluoro-4-(trifluoromethyl)aniline; 2,5-二氟-4-(三氟甲基)苯胺

Database IDs

• CAS Number: 114973-22-7
• MDL Number: MFCD00190121
• PubChem SID: 162079832
• PubChem CID: 2737647

CALCULATED PROPERTIES

• Acid pKa: 17.476225
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3075645
• LogD (pH = 7.4): 2.3075721
• Log P: 2.3075721
• Molar Refractivity: 37.1649 cm^3
• Polarizability: 12.561826 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 196°C; 196°C
• Density: 1.51; 1.512

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X
• UN Number: UN2810
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: 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: 97+%