1,2,3,4,5-pentafluoro-6-[(E)-2-nitroethenyl]benzene

• ChemBase ID: 147045
• Molecular Formular: C8H2F5NO2
• Molecular Mass: 239.098996
• Monoisotopic Mass: 239.00056941
• SMILES: C(=C\[N+](=O)[O-])/c1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: Fc1c(/C=C/[N+](=O)[O-])c(F)c(c(c1F)F)F
• InChI: InChI=1S/C8H2F5NO2/c9-4-3(1-2-14(15)16)5(10)7(12)8(13)6(4)11/h1-2H/b2-1+
• InChIKey: LBBACRWAXVCTNR-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,5-pentafluoro-6-[(E)-2-nitroethenyl]benzene
• IUPAC Traditional name: 1,2,3,4,5-pentafluoro-6-[(E)-2-nitroethenyl]benzene
• Synonyms: trans-2,3,4,5,6-Pentafluoro-β-nitrostyrene; 反式-2,3,4,5,6-五氟-β-硝基苯乙烯

Database IDs

• CAS Number: 207605-39-8
• MDL Number: MFCD00192379
• PubChem SID: 24856537; 162241237
• PubChem CID: 5796105

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8408577
• LogD (pH = 7.4): 2.8408577
• Log P: 2.8408577
• Molar Refractivity: 43.1303 cm^3
• Polarizability: 15.087794 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 19 °C(lit.)
• Boiling Point: 204 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.591 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.525(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 96%
• Linear Formula: C6F5CH=CHNO2

DETAILS

Sigma Aldrich - 273341

Packaging
5 g in glass bottle