2,6-difluoroaniline

• ChemBase ID: 9029
• Molecular Formular: C6H5F2N
• Molecular Mass: 129.1074064
• Monoisotopic Mass: 129.03900561
• SMILES: c1ccc(c(c1F)N)F
• Canonical SMILES: Fc1cccc(c1N)F
• InChI: InChI=1S/C6H5F2N/c7-4-2-1-3-5(8)6(4)9/h1-3H,9H2
• InChIKey: ODUZJBKKYBQIBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoroaniline
• IUPAC Traditional name: 2,6-difluoroaniline
• Synonyms: 2,6-Difluoroaniline; 2,6-Difluoroaniline; 2-Amino-1,3-difluorobenzene; 2,6-Difluoroaniline 98%; 2,6-Difluorobenzenamine; 2,6-Difluorobenzeneamine; 2,6-Difluorophenylamine; NSC 127234; 2,6-二氟苯胺

Database IDs

• CAS Number: 5509-65-9
• EC Number: 226-853-0
• MDL Number: MFCD00007655
• Beilstein Number: 2802697
• PubChem SID: 160972336; 24862931; 24851775
• PubChem CID: 79647

CALCULATED PROPERTIES

• Acid pKa: 14.753695
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4297171
• LogD (pH = 7.4): 1.4297236
• Log P: 1.4297237
• Molar Refractivity: 31.1912 cm^3
• Polarizability: 10.91861 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 152-154°C; 51-52 °C/15 mmHg(lit.); 51-52°C/15mm; 70-71°C/40mm
• Flash Point: 109.4 °F; 123.8 °F; 43 °C; 43°C; 51 °C; 51°C(124°F)
• Density: 1.199; 1.199 g/mL at 25 °C(lit.); 1.275
• Refractive Index: 1.5080; n20/D 1.508(lit.); n20/D 1.510

Safety Information

• Storage Warning: Flammable/Toxic/Harmful/Light Sensitive/Keep Cold; IRRITANT, TOXIC
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1993; UN1992
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-20/21/22; 10-20/21/22-33-36/38
• Safety Statements: 26-28-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H312-H317-H332; H311-H331-H302-H315-H319-H226-H373
• GHS Precautionary statements: P280; P280H-P305+P351+P338-P302+P352-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: ≥97%; ≥98.0% (GC); 97%; 98%
• Grade: purum
• Linear Formula: F2C6H3NH2

DETAILS

Sigma Aldrich - 196614

Packaging
5, 25, 100 g in glass bottle

Toronto Research Chemicals - D445530

2,6-Difluoroaniline is an important chemical in the sythesis technology for high-efficiency insecticide.

REFERENCES

• Xiong, G.-I. et al.: ANh. Nong. Kex., 36, 9848 (2008)