CAS 50594-78-0 5-Fluoro-2-nitrobenzonitrile (HCID 3756467)

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Basic information

CAS: 50594-78-0
Standard SMILES: N#Cc1cc(F)ccc1[N+](=O)[O-]
InChIKey: VCEQYKYTIDJWTD-UHFFFAOYSA-N
Molecular formula: C7H3FN2O2
Average molar mass: 166.11 g/mol
Monoisotopic mass: 166.01785556

Names & identifiers

Preferred name: 5-Fluoro-2-nitrobenzonitrile
IUPAC: 5-fluoro-2-nitrobenzonitrile
English name: 5-FLUORO-2-NITROBENZONITRILE
Molecular formula: C7H3FN2O2
Molecular weight: 166.11

Names & synonyms

5-fluoro-2-nitrobenzonitrile50594-78-0DTXSID90395992RefChem:303173DTXCID20346851642-493-0Benzonitrile, 5-fluoro-2-nitro-MFCD016321965-Fluoro-2-nitro-benzonitrile5-fluoro-2-nitrobenzenecarbonitrile4-fluoro-2-cyanonitrobenzene4-fluoro-1-nitro-2-cyanobenzene

Show more names

2-Cyano-4-fluoronitrobenzene2-Cyano-4-fluoro-1-nitrobenzene5-Fluoro-2-nitrobenzonitrile98%5-Fluoro-2-nitrobenzonitrile 98%

2-nitro-5-fluorobenzenecarbonitrile5-fluoro-2-nitrobenzeneca3-cyano-4-nitrofluorobenzeneSCHEMBL589140SCHEMBL5842589CL8227SBB055381AKOS006344173

Database identifiers

CAS: 50594-78-0
PubChem CID: 3756467
DTXSID: DTXSID90395992
EC Number: 642-493-0

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 69.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 229

Physicochemical properties

Melting point: 84 · 84-88°C
Boiling point: 302.9 · 302.9±27.0 °C(Predicted)
Density: 1.41 · 1.41±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: Powder
Appearance: White to yellow Solid
CAS DataBase Reference: 50594 · 50594-78-0(CAS DataBase Reference)
Symbol(GHS): 6 · GHS06
Signal word: Warning
Hazard statements: 302 · H302-H311-H315-H319-H332
Precautionary statements: 280 h-P305+P351+P338-P309-P310 · P280h-P305+P351+P338-P309-P310
Hazard Codes: Xi
Risk Statements: 20 · 20/21/22
Safety Statements: 26 · 26-36/37/39
RIDADR: 3439 · 3439
Hazard Note

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (12.5%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.