2,3,5-trifluoroaniline

• ChemBase ID: 8132
• Molecular Formular: C6H4F3N
• Molecular Mass: 147.0978696
• Monoisotopic Mass: 147.02958379
• SMILES: c1c(cc(c(c1F)F)N)F
• Canonical SMILES: Fc1cc(N)c(c(c1)F)F
• InChI: InChI=1S/C6H4F3N/c7-3-1-4(8)6(9)5(10)2-3/h1-2H,10H2
• InChIKey: AMGDNQWQBWPRPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5-trifluoroaniline
• IUPAC Traditional name: 2,3,5-trifluoroaniline
• Synonyms: 2,3,5-Trifluoroaniline; 2,3,5-Trifluoroaniline; 2,3,5-Trifluoroaniline 98%; 2,3,5-三氟苯胺

Database IDs

• CAS Number: 363-80-4
• MDL Number: MFCD00083549
• PubChem SID: 160971439
• PubChem CID: 2776933

CALCULATED PROPERTIES

• Acid pKa: 16.55355
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5724223
• LogD (pH = 7.4): 1.5724256
• Log P: 1.5724257
• Molar Refractivity: 31.4076 cm^3
• Polarizability: 10.802472 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4895

Safety Information

• Storage Warning: TOXIC; Toxic
• European Hazard Symbols: X
• UN Number: UN2941
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-33-36/38
• Safety Statements: 26-28-36/37
• 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%