2,3,4,5-Tetrafluoronitrobenzene

HCID 79691

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 5580-79-0
Standard SMILES: O=[N+]([O-])c1cc(F)c(F)c(F)c1F
InChIKey: MKMDVNZEIQDZEP-UHFFFAOYSA-N
Molecular formula: C6HF4NO2
Average molar mass: 195.07 g/mol
Monoisotopic mass: 194.99434115

Names & identifiers

Preferred name: 2,3,4,5-Tetrafluoronitrobenzene
IUPAC: 1,2,3,4-tetrafluoro-5-nitrobenzene
English name: 2,3,4,5-Tetrafluoronitrobenzene
Molecular formula: C6HF4NO2
Molecular weight: 195.07

Names & synonyms

2,3,4,5-Tetrafluoronitrobenzene5580-79-01,2,3,4-Tetrafluoro-5-nitrobenzene3N9SSF4I6QNSC-96618DTXSID20204386EINECS 226-972-85-Nitro-1,2,3,4-tetrafluorobenzeneUNII-3N9SSF4I6QBenzene, 1,2,3,4-tetrafluoro-5-nitro-NSC 96618RefChem:81251

Show more names

2,3,4,5-TetrafLCiprofol Impurity 92,3,4,5-Tetrafluoron4-fluro-3-nitrobenzoic acid1-NITRO-2,3,4,5-TETRAFLUOROBENZENE

DTXCID20126877226-972-8MKMDVNZEIQDZEP-UHFFFAOYSA-NMFCD00014686NSC966182,3,4,5-tetrafluoro-1-nitrobenzeneCS-W010631AC-9722

Database identifiers

CAS: 5580-79-0
PubChem CID: 79691
DTXSID: DTXSID20204386
UNII: 3N9SSF4I6Q
EC Number: 226-972-8
Nikkaji: J225.035G

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 209

Physicochemical properties

Boiling point: 80 °C/24 · 80 °C/24 mmHg (lit.)
Density: 1.618 g/mL · 1.618 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.473(lit.)
Flash point: 178 °F · 178 °F
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform
form: Oil
Specific Gravity: 1.618 · 1.618
color: Clear Pale Yellow
InChI: 1S/C6HF4NO2/c7-2-1-3(11(12)13)5(9)6(10)4(2)8/h1H
InChIKey: MKMDVNZEIQDZEP-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1cc(F)c(F)c(F)c1F
CAS DataBase Reference: 5580 · 5580-79-0(CAS DataBase Reference)
FDA UNII: 3 N9SSF4I6Q · 3N9SSF4I6Q
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,Xn
Risk Statements: 36 · 36/37/38-20/21/22
Safety Statements: 26 · 26-36/37/39
WGK Germany: 3 · 3
HazardClass: 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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
hs_code: 29049090
risk_code: 36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-36/37/39
hazard_class: IRRITANT
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

Uses2,3,4,5-Tetrafluoronitrobenzene (cas# 5580-79-0) is a compound useful in organic synthesis.

General Description2,3,4,5-Tetrafluoronitrobenzene is a polyfluoroarene. Mercuration of 2,3,4,5-tetrafluoronitrobenzene has been reported. It reacts with thioureas to afford para substituted diaryl sulphides. The nucleophilic aromatic substitution reactions of 2,3,4,5-tetrafluoronitrobenzene with methanol has been reported.