2,4,6-trifluoroaniline

• ChemBase ID: 8135
• Molecular Formular: C6H4F3N
• Molecular Mass: 147.0978696
• Monoisotopic Mass: 147.02958379
• SMILES: c1(c(cc(cc1F)F)F)N
• Canonical SMILES: Fc1cc(F)c(c(c1)F)N
• InChI: InChI=1S/C6H4F3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2
• InChIKey: BJSVKBGQDHUBHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trifluoroaniline
• IUPAC Traditional name: 2,4,6-trifluoroaniline
• Synonyms: 2,4,6-Trifluoroaniline; 2-Amino-1,3,5-trifluorobenzene; 2,4,6-Trifluoroaniline 98%; 2,4,6-Trifluoroaniline; 2,4,6-三氟苯胺

Database IDs

• CAS Number: 363-81-5
• EC Number: 206-660-8
• MDL Number: MFCD00007650
• Beilstein Number: 2831022
• PubChem SID: 160971442; 24851799
• PubChem CID: 67765

CALCULATED PROPERTIES

• Acid pKa: 14.917437
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5724231
• LogD (pH = 7.4): 1.5724256
• Log P: 1.5724257
• Molar Refractivity: 31.4076 cm^3
• Polarizability: 10.804753 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-34°C; 33-36°C; 33-37 °C(lit.)
• Boiling Point: 57 °C/22 mmHg(lit.); 57°C/22mm; 57°C/2mm; 57°C/22mm
• Flash Point: 136.4 °F; 54°C(129°F); 57°C; 58 °C
• Hydrophobicity(logP): 1.596

Safety Information

• Storage Warning: Flammable/Irritant; IRRITANT
• European Hazard Symbols: Flammable (F); X; Irritant (Xi)
• UN Number: 1325; UN2926
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 3; III
• Risk Statements: 11-20/21/22-33-36/38; 36/37-41
• Safety Statements: 26-28-36/37/39; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS05; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H318-H335; H331-H302-H312-H315-H319-H228-H373
• GHS Precautionary statements: P210-P241-P260-P305+P351+P338-P405-P501A; P210-P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 1325 4.1/PG 3

Product Information

• Purity: ≥97%; 95%; 97%; 98%
• Linear Formula: F3C6H2NH2

DETAILS

Sigma Aldrich - 196835

Packaging
5 g in glass bottle