2,3,4,6-tetrafluoroaniline

• ChemBase ID: 12132
• Molecular Formular: C6H3F4N
• Molecular Mass: 165.0883328
• Monoisotopic Mass: 165.02016198
• SMILES: c1c(c(c(c(c1F)N)F)F)F
• Canonical SMILES: Nc1c(F)cc(c(c1F)F)F
• InChI: InChI=1S/C6H3F4N/c7-2-1-3(8)6(11)5(10)4(2)9/h1H,11H2
• InChIKey: SBYRHTZJKKWEMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,6-tetrafluoroaniline
• IUPAC Traditional name: 2,3,4,6-tetrafluoroaniline
• Synonyms: 2,3,4,6-Tetrafluoroaniline 97%; 2,3,4,6-Tetrafluoroaniline; 2,3,4,6-Tetrafluoroaniline; 2,3,4,6-四氟苯胺

Database IDs

• CAS Number: 363-73-5
• EC Number: 206-659-2
• MDL Number: MFCD00069077
• PubChem SID: 24851791; 160975439
• PubChem CID: 123048

CALCULATED PROPERTIES

• Acid pKa: 14.027612
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7151276
• LogD (pH = 7.4): 1.7151275
• Log P: 1.7151276
• Molar Refractivity: 31.624 cm^3
• Polarizability: 10.759896 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 23-26°C
• Boiling Point: 65 °C/20 mmHg(lit.); 65°C/20mm
• Flash Point: 136.4 °F; 58 °C; 62°C
• Density: 1.5 g/mL at 25 °C(lit.); 1.744
• Refractive Index: n20/D 1.462(lit.)

Safety Information

• Storage Warning: Flammable/Harmful; TOXIC
• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-27-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• 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%
• Linear Formula: HC6F4NH2

DETAILS

Sigma Aldrich - 196754

Packaging
1 g in glass bottle