3-fluoro-2-(trifluoromethyl)aniline

• ChemBase ID: 94245
• Molecular Formular: C7H5F4N
• Molecular Mass: 179.1149128
• Monoisotopic Mass: 179.03581205
• SMILES: FC(c1c(cccc1F)N)(F)F
• Canonical SMILES: Nc1cccc(c1C(F)(F)F)F
• InChI: InChI=1S/C7H5F4N/c8-4-2-1-3-5(12)6(4)7(9,10)11/h1-3H,12H2
• InChIKey: SJMDWKFHBPDEQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-2-(trifluoromethyl)aniline
• IUPAC Traditional name: 3-fluoro-2-(trifluoromethyl)aniline
• Synonyms: 2-Amino-6-fluorobenzotrifluoride; 2-Amino-6-fluorobenzotrifluoride; 3-Fluoro-2-(trifluoromethyl)aniline; 3-氟-2-(三氟甲基)苯胺, JRD

Database IDs

• CAS Number: 123973-22-8
• MDL Number: MFCD06658260
• PubChem SID: 162080900
• PubChem CID: 15614240

CALCULATED PROPERTIES

• Acid pKa: 19.262047
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1648464
• LogD (pH = 7.4): 2.16487
• Log P: 2.1648703
• Molar Refractivity: 36.9485 cm^3
• Polarizability: 12.583971 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4697

Safety Information

• 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: H311-H302-H332-H315-H319-H227
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 95+%; 97%