CAS 393-09-9 5-Fluoro-2-nitrobenzotrifluoride (HCID 223094)

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Basic information

CAS: 393-09-9
Standard SMILES: O=[N+]([O-])c1ccc(F)cc1C(F)(F)F
InChIKey: WMQOSURXFLBTPC-UHFFFAOYSA-N
Molecular formula: C7H3F4NO2
Average molar mass: 209.1 g/mol
Monoisotopic mass: 209.00999099

Names & identifiers

Preferred name: 5-Fluoro-2-nitrobenzotrifluoride
IUPAC: 4-fluoro-1-nitro-2-(trifluoromethyl)benzene
English name: 5-Fluoro-2-nitrobenzotrifluoride
Molecular formula: C7H3F4NO2
Molecular weight: 209.1

Names & synonyms

5-Fluoro-2-nitrobenzotrifluoride393-09-94-Fluoro-1-nitro-2-(trifluoromethyl)benzeneWMQOSURXFLBTPC-UHFFFAOYSA-DTXSID00278843RefChem:535849DTXCID80229999609-643-7InChI=1/C7H3F4NO2/c8-4-1-2-6(12(13)14)5(3-4)7(9,10)11/h1-3H2-Nitro-alpha,alpha,alpha,5-tetrafluorotoluene1-FLUORO-3-TRIFLUOROMETHYL-4-NITROBENZENEBENZENE, 4-FLUORO-1-NITRO-2-(TRIFLUOROMETHYL)-

Show more names

NSC 10304TIMTEC-BB SBB009908TIMTEC-BB SBB009905-Fluoro-2-nitrobenz5-fluoro-2-nitrotrifluorotoluene5-Fluoro-2-nitro trifluoroMethyl5-Fluoro-2-nitrobenzotrifluorIide

MFCD00039741393-86-24-fluoro-2-(trifluoromethyl)nitrobenzene2-nitro-5-fluorobenzotrifluorideNSC10304SCHEMBL377777SCHEMBL297885205-fluoro-2-nitrobenzo-trifluoride

Database identifiers

CAS: 393-09-9
PubChem CID

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 0
Heavy atoms: 14
Formal charge: 0
Complexity: 225

Physicochemical properties

Melting point: 23 °C · 23 °C (lit.)
Boiling point: 198 · 198-199 °C (lit.)
Density: 1.497 g/mL · 1.497 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.46(lit.)
Flash point: 192 °F · 192 °F
storage temp.: Sealed in dry,Room Temperature
solubility: Soluble in chloroform and methanol.
form: clear liquid
color: Light yellow to Yellow to Orange
Specific Gravity: 1.497 · 1.497
BRN: 3304470 · 3304470
InChI: 1S/C7H3F4NO2/c8-4-1-2-6(12(13)14)5(3-4)7(9,10)11/h1-3H
InChIKey: WMQOSURXFLBTPC-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ccc(F)cc1C(F)(F)F
CAS DataBase Reference: 393 · 393-09-9(CAS DataBase Reference)

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (16.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (87.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, 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 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (16.7%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (16.7%)；STOT SE 3 (87.5%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 1325 4.1/PG 2
hs_code: 29049090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,F
hazard_note: Flammable/Irritant

Chemistry & industry

Applications · 3 items

Uses5-Fluoro-2-nitrobenzotrifluoride may be used as monomer in the synthesis of hyperbranched poly(aryl ether). Also used in the preparation of androgen receptor modulators and other pharmaceutical compounds.

Uses5-Fluoro-2-nitrobenzotrifluoride is a tri-substitiuted benzene derivative used in the preparation of androgen receptor modulators and other pharmaceutical compounds.

General Description5-Fluoro-2-nitrobenzotrifluoride is formed by the nitration of m-fluorobenzotrifluoride.