2,3,6-trifluoroaniline

• ChemBase ID: 8133
• Molecular Formular: C6H4F3N
• Molecular Mass: 147.0978696
• Monoisotopic Mass: 147.02958379
• SMILES: c1cc(c(c(c1F)F)N)F
• Canonical SMILES: Fc1ccc(c(c1F)N)F
• InChI: InChI=1S/C6H4F3N/c7-3-1-2-4(8)6(10)5(3)9/h1-2H,10H2
• InChIKey: RGUGZPYYMOAJLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6-trifluoroaniline
• IUPAC Traditional name: 2,3,6-trifluoroaniline
• Synonyms: 2,3,6-Trifluoroaniline 98%; 2,3,6-Trifluoroaniline; 2,3,6-Trifluoroaniline; 2,3,6-三氟苯胺

Database IDs

• CAS Number: 67815-56-9
• EC Number: 000-000-0
• MDL Number: MFCD00012369
• Beilstein Number: 4976936
• PubChem SID: 160971440
• PubChem CID: 522283

CALCULATED PROPERTIES

• Acid pKa: 13.761122
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5724257
• LogD (pH = 7.4): 1.5724255
• Log P: 1.5724257
• Molar Refractivity: 31.4076 cm^3
• Polarizability: 10.803471 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 150-151°C
• Flash Point: 61°C; 61°C(141°F)
• Density: 1.39; 1.390
• Refractive Index: 1.487; 1.4870

Safety Information

• Storage Warning: IRRITANT; Irritant
• 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-H227
• GHS Precautionary statements: P210-P260-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 99%