CAS 880-78-4 Pentafluoronitrobenzene (HCID 70154)

Names & identifiers

Preferred name: Pentafluoronitrobenzene
IUPAC: 1,2,3,4,5-pentafluoro-6-nitrobenzene
English name: Pentafluoronitrobenzene
Molecular formula: C6F5NO2
Molecular weight: 213.06

Names & synonyms

Pentafluoronitrobenzene880-78-41,2,3,4,5-Pentafluoro-6-nitrobenzeneNitropentafluorobenzeneEINECS 212-915-4DTXSID90236755RefChem:171370DTXCID20159246212-915-4INUOFQAJCYUOJR-UHFFFAOYSA-N2,3,4,5,6-PentafluoronitrobenzeneBenzene, pentafluoronitro-

Show more names

PENTAFLUORONITROBENZperfluoronitrobenzenebenzene,pentafluoronitro-1-NitropentafluorobenzenePentafluoronitrobenzene>Pentafluoronitrobenzene 98%Pentafluoronitrobenzene,98%

MFCD000070491,2,3,4,5-pentafluoro-6-nitro-benzeneH2E9EAQ44SPentafluoronitrobenzene, 98%2,3,4,5,6-pentafluoro-1-nitrobenzeneP1228EN300-258691,2,3,4,5-Pentafluoro-6-nitrobenzenetrobenzene

Database identifiers

CAS: 880-78-4
PubChem CID: 70154
DTXSID: DTXSID90236755
UNII: H2E9EAQ44S
EC Number: 212-915-4
Nikkaji: J195.175K

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 0
Heavy atoms: 14
Formal charge: 0
Complexity: 219

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: -22.65 °C · -22.65°C
Boiling point: 158 · 158-161 °C(lit.)
Density: 1.656 g/mL · 1.656 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.447(lit.)
Flash point: 195 °F · 195 °F
storage temp.: Sealed in dry,Room Temperature
form: clear liquid
color: Colorless to Yellow
InChI: 1S/C6F5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9
InChIKey: INUOFQAJCYUOJR-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1c(F)c(F)c(F)c(F)c1F
CAS DataBase Reference: 880 · 880-78-4(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29049090 · 29049090
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationBenzene, pentafluoronitro-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
hs_code: 29049090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36/37/39
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 2 items

UsesPentafluoronitrobenzene has been used in the preparation of p-azidotetrafluoroaniline, a new photoaffinity reagent.

General DescriptionElectron attachment to pentafluoronitrobenzene has been studied in the energy range 0-16eV by means of a crossed electron-molecular beam experiment with mass spectrometric detection of the anions. The electroreduction of pentafluoronitrobenzene in dimethylformamide solution results in the formation of the dimer, octafluoro-4,4′-dinitro-biphenyl.