5-fluoro-2-(trifluoromethyl)aniline

• ChemBase ID: 95146
• Molecular Formular: C7H5F4N
• Molecular Mass: 179.1149128
• Monoisotopic Mass: 179.03581205
• SMILES: FC(c1c(cc(cc1)F)N)(F)F
• Canonical SMILES: Fc1ccc(c(c1)N)C(F)(F)F
• InChI: InChI=1S/C7H5F4N/c8-4-1-2-5(6(12)3-4)7(9,10)11/h1-3H,12H2
• InChIKey: LBSBTIMHMYAFFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(trifluoromethyl)aniline
• IUPAC Traditional name: 5-fluoro-2-(trifluoromethyl)aniline
• Synonyms: 2-Amino-4-fluorobenzotrifluoride; 2-Amino-4-fluorobenzotrifluoride; 5-Fluoro-2-(trifluoromethyl)aniline; 5-氟-2-(三氟甲基)苯胺

Database IDs

• CAS Number: 827-20-3
• MDL Number: MFCD06660353
• PubChem SID: 162081796
• PubChem CID: 17750836

CALCULATED PROPERTIES

• Acid pKa: 19.27731
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1648476
• LogD (pH = 7.4): 2.16487
• Log P: 2.1648703
• Molar Refractivity: 36.9485 cm^3
• Polarizability: 12.584326 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-32°C

Safety Information

• Storage Warning: Toxic
• 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: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332-H315-H319
• GHS Precautionary statements: P261-P305+P351+P338-P361-P302+P352-P405-P501A

Product Information

• Purity: 97%