4-Chloro-7-fluoro-6-nitroquinazoline

HCID 10609358CAS 162012-70-6

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Grundinformationen

Standard-SMILES: O=[N+]([O-])c1cc2c(Cl)ncnc2cc1F
InChIKey: UYQMNEZWVKRWMS-UHFFFAOYSA-N
Summenformel: C8H3ClFN3O2
Durchschnittliche Molmasse: 227,58 g/mol
Monoisotopische Masse: 226,98978224

Namen und Bezeichner

Bevorzugter Name: 4-Chloro-7-fluoro-6-nitroquinazoline
IUPAC: 4-chloro-7-fluoro-6-nitroquinazoline
Englischer Name: 4-CHLORO-7-FLUORO-6-NITRO-QUINAZOLINE
Summenformel: C8H3ClFN3O2
Molmasse: 227.58

Namen und Synonyme

4-Chloro-7-fluoro-6-nitroquinazoline162012-70-6DTXSID60442467RefChem:291920DTXCID603932884-Chloro-7-fluoro-6-nitro-quinazolineQuinazoline, 4-chloro-7-fluoro-6-nitro-MFCD08063159C8H3ClFN3O24-CHLORO-6-NITRO-7-FLUORO-QUINAZOLINEnchembio866-comp44SCHEMBL25409

Weitere Namen anzeigen

4-CHLORO-7-FLUORO-6-NITRO-QUINAZOLINE###162012-70-6Afatinib impurity 6: 4-chloro-7fluoro-6-nitroquinazoline

SCHEMBL29719028UYQMNEZWVKRWMS-UHFFFAOYSA-N4-chloro-7-fluor-6-nitroquinazolineAKOS0159178484-chloro-7-fluoro-6-nitro quinazolineAC-8525MB05331AS-38865

Datenbank-Bezeichner

CAS: 162012-70-6
PubChem CID: 10609358
DTXSID: DTXSID60442467
EC Number: 803-239-6
Nikkaji: J2.421.004I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 71,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 0
Schwere Atome: 15
Formalladung: 0
Komplexität: 263

Physikochemische Eigenschaften

Siedepunkt: 395 ℃ · 395℃
Dichte: 1.649 · 1.649
Flammpunkt: 193 ℃ · 193℃
storage temp.: -20 °C · Sealed in dry,Store in freezer, under -20°C
Aggregatzustand: solid
pka: 0.53 · 0.53±0.70(Predicted)
InChI: InChI=1S/C8H3ClFN3O2/c9-8-4-1-7(13(14)15)5(10)2-6(4)11-3-12-8/h1-3H
InChIKey: UYQMNEZWVKRWMS-UHFFFAOYSA-N
SMILES: N1=C2C(C=C([N+]([O-])=O)C(F)=C2)=C(Cl)N=C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

risk_code: 22-36
hazard_code: Xn
safety_code: 26

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-Chloro-7-fluoro-6-nitroquinazoline is an intermediate in the synthesis of Afatinib (A355300), an aminocrotonylamino-substituted quinazoline derivative used for treating cancer and diseases of the respiratory tract, lungs, gastrointestinal tract, bile duct, and gallbladder.