2-fluoro-4-(trifluoromethyl)aniline

• ChemBase ID: 6895
• Molecular Formular: C7H5F4N
• Molecular Mass: 179.1149128
• Monoisotopic Mass: 179.03581205
• SMILES: c1cc(c(cc1C(F)(F)F)F)N
• Canonical SMILES: Nc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C7H5F4N/c8-5-3-4(7(9,10)11)1-2-6(5)12/h1-3H,12H2
• InChIKey: ARHDUOQIXLGANT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-fluoro-4-(trifluoromethyl)aniline
• Synonyms: 4-Amino-3-fluorobenzotrifluoride; 2-Fluoro-4-(trifluoromethyl)aniline; 4-Amino-3-fluorobenzotrifluoride; 2-Fluoro-4-(trifluoromethyl)aniline; 2-氟-4-(三氟甲基)苯胺

Database IDs

• CAS Number: 69409-98-9
• MDL Number: MFCD01631629
• PubChem SID: 160970202
• PubChem CID: 2737674

CALCULATED PROPERTIES

• Acid pKa: 18.984005
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1647935
• LogD (pH = 7.4): 2.1648693
• Log P: 2.1648703
• Molar Refractivity: 36.9485 cm^3
• Polarizability: 12.584408 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4650

Safety Information

• Storage Warning: IRRITANT; 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: false; 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: 97%; 98%