pentafluoroaniline

• ChemBase ID: 6767
• Molecular Formular: C6H2F5N
• Molecular Mass: 183.078796
• Monoisotopic Mass: 183.01074017
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)N
• Canonical SMILES: Fc1c(N)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C6H2F5N/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H2
• InChIKey: NOXLGCOSAFGMDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluoroaniline
• IUPAC Traditional name: 2,3,4,5,6-pentafluoroaniline
• Synonyms: 2,3,4,5,6-Pentafluoroaniline; 2,3,4,5,6-Pentafluoroaniline; Pentafluoroaniline; Perfluoroaniline; Pentafluoroaniline 99%; 2,3,4,5,6-五氟苯胺; 五氟苯胺

Database IDs

• CAS Number: 771-60-8
• EC Number: 212-234-2
• MDL Number: MFCD00007643
• Beilstein Number: 1819387
• PubChem SID: 24846618; 24887032; 160970074
• PubChem CID: 13040

CALCULATED PROPERTIES

• Acid pKa: 13.217694
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8578296
• LogD (pH = 7.4): 1.857829
• Log P: 1.8578296
• Molar Refractivity: 31.8404 cm^3
• Polarizability: 10.768067 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-35 °C; 33-35 °C(lit.); 33-37°C; 34-37°C; 35-36°C
• Boiling Point: 153 °C(lit.); 153°C; 153-157°C; 156-157°C
• Flash Point: 165.2 °F; 73°C; 73°C(163°F); 74 °C
• Density: 1.744

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold
• RTECS: BY7920000
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: true; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 98+%; 99%
• Grade: purum
• Linear Formula: C6F5NH2

DETAILS

Sigma Aldrich - 103713

Packaging
5, 25 g in glass bottle