2,3,5,6-tetrafluoroaniline

• ChemBase ID: 8066
• Molecular Formular: C6H3F4N
• Molecular Mass: 165.0883328
• Monoisotopic Mass: 165.02016198
• SMILES: c1(c(c(cc(c1F)F)F)F)N
• Canonical SMILES: Fc1cc(F)c(c(c1F)N)F
• InChI: InChI=1S/C6H3F4N/c7-2-1-3(8)5(10)6(11)4(2)9/h1H,11H2
• InChIKey: SPSWJTZNOXMMMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6-tetrafluoroaniline
• IUPAC Traditional name: 2,3,5,6-tetrafluoroaniline
• Synonyms: 2,3,5,6-Tetrafluoroaniline 98%; 2,3,5,6-Tetrafluoroaniline; 2,3,5,6-Tetrafluoroaniline; 2,3,5,6-四氟苯胺

Database IDs

• CAS Number: 700-17-4
• EC Number: 211-840-4
• MDL Number: MFCD00007644
• Beilstein Number: 2211579
• PubChem SID: 24846639; 160971373
• PubChem CID: 12786

CALCULATED PROPERTIES

• Acid pKa: 12.879425
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7151276
• LogD (pH = 7.4): 1.7151263
• Log P: 1.7151276
• Molar Refractivity: 31.624 cm^3
• Polarizability: 10.760454 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-33°C; 31-32 °C(lit.); 31-32°C; 31-33°C
• Boiling Point: 157-158°C; 158 °C(lit.); 158°C
• Flash Point: 145.4 °F; 62°C; 62°C(143°F); 63 °C
• Density: 1.744

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38; 36/37/38
• Safety Statements: 26; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: HC6F4NH2

DETAILS

MP Biomedicals - 05221523

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 104345

Packaging
5, 25 g in glass bottle