4-(Difluoromethoxy)nitrobenzene

HCID 2737014CAS 1544-86-1

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Grundinformationen

Standard-SMILES: O=[N+]([O-])c1ccc(OC(F)F)cc1
InChIKey: SVGGBARCOQPYMV-UHFFFAOYSA-N
Summenformel: C7H5F2NO3
Durchschnittliche Molmasse: 189,12 g/mol
Monoisotopische Masse: 189,02374935

Namen und Bezeichner

Bevorzugter Name: 4-(Difluoromethoxy)nitrobenzene
IUPAC: 1-(difluoromethoxy)-4-nitrobenzene
Englischer Name: 4-(Difluoromethoxy)nitrobenzene
Summenformel: C7H5F2NO3
Molmasse: 189.12

Namen und Synonyme

4-(Difluoromethoxy)nitrobenzene1544-86-11-(difluoromethoxy)-4-nitrobenzeneSVGGBARCOQPYMV-UHFFFAOYSA-DTXSID30371770RefChem:515845DTXCID30322803633-854-3InChI=1/C7H5F2NO3/c8-7(9)13-6-3-1-5(2-4-6)10(11)12/h1-4,7H1-(difluoromethoxy)-4-nitro-benzeneMFCD000850094-(difluoromethoxy)-1-nitrobenzene

Weitere Namen anzeigen

BUTTPARK 45\10-48α,α-Difluoro-p-nitroanisoleAnisole,α,α-difluoro-p-nitro-p-NitrophenyldifluoromethyletherDifluoromethyl4-nitrophenylether4-(Difluoromethoxy)nitrobenzene98%4-(Difluoromethoxy)nitrobenzen, 98%

Benzene, 1-(difluoromethoxy)-4-nitro-4-difluoromethoxynitrobenzeneSCHEMBL4918677SCHEMBL6194967YQF09431-Difluoromethoxy-4-nitro-benzene4-Nitro-alpha,alpha-difluoroanisoleSBB064885

Datenbank-Bezeichner

CAS: 1544-86-1
PubChem CID: 2737014
DTXSID: DTXSID30371770
EC Number: 633-854-3
Nikkaji: J1.191.310E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3
Polarare Oberfläche (TPSA): 55,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 2
Schwere Atome: 13
Formalladung: 0
Komplexität: 175

Physikochemische Eigenschaften

Schmelzpunkt: 37 · 37-40 °C (lit.)
Siedepunkt: 108 °C · 108 °C
Dichte: 1.384 · 1.384±0.06 g/cm3(Predicted)
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
Aggregatzustand: powder to lump
Farbe: Light yellow to Brown to Dark green
InChI: 1S/C7H5F2NO3/c8-7(9)13-6-3-1-5(2-4-6)10(11)12/h1-4,7H
InChIKey: SVGGBARCOQPYMV-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ccc(OC(F)F)cc1
CAS Datenbank: 1544 · 1544-86-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (10.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (10.9%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (89.1%): 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 46 reports by companies from 6 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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (97.8%)；Acute Tox. 4 (10.9%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (10.9%)；STOT SE 3 (89.1%)

Sicherheitsdaten

wgk: 3
ridadr: 3276
hs_code: 29049090
risk_code: 22-36/37/38
hazard_code: Xn,Xi
safety_code: 26-36/37
hazard_class: IRRITANT
Speicherklasse: 13 - Non Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-(Difluoromethoxy)nitrobenzene is an industrial chemical that can be used to make 4-fluoro-3-pyridinol (F3P), a compound that has potential as a new drug for the treatment of cancer. The synthesis of F3P begins with the reaction of 4-(difluoromethoxy)nitrobenzene and potassium hydroxide in methanol, which yields 4-fluoro-3-hydroxypyridine. This product is then reacted with ammonia gas and pyridine to yield F3P. The final step involves heating the product at high temperature with nitric acid, which yields nitrobenztriazole.