1,2,3,4,5-pentafluoro-6-nitrobenzene

• ChemBase ID: 98451
• Molecular Formular: C6F5NO2
• Molecular Mass: 213.061716
• Monoisotopic Mass: 212.98491935
• SMILES: [N+](=O)(c1c(c(c(c(c1F)F)F)F)F)[O-]
• Canonical SMILES: Fc1c(F)c([N+](=O)[O-])c(c(c1F)F)F
• InChI: InChI=1S/C6F5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9
• InChIKey: INUOFQAJCYUOJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,5-pentafluoro-6-nitrobenzene
• IUPAC Traditional name: pentafluoronitrobenzene
• Synonyms: Pentafluoronitrobenzene; PENTAFLUORONITROBENZENE; Pentafluoronitrobenzene 98%; 五氟硝基苯

Database IDs

• CAS Number: 880-78-4
• EC Number: 212-915-4
• MDL Number: MFCD00007049
• PubChem SID: 162084877; 24855863
• PubChem CID: 70154

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6267397
• LogD (pH = 7.4): 2.6267397
• Log P: 2.6267397
• Molar Refractivity: 33.4605 cm^3
• Polarizability: 11.844123 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 158-161 °C(lit.); 158-161°C; 158-161°C
• Flash Point: 195.8 °F; 90°C(195°F); 91 °C
• Density: 1.656; 1.656 g/mL at 25 °C(lit.)
• Refractive Index: 1.447; 1.4470; n20/D 1.447(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37; 26-36/37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; 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: 97%; 98%
• Linear Formula: C6F5NO2

DETAILS

Sigma Aldrich - 262218

Packaging
5 g in glass bottle