4-Chloro-7-fluoro-6-nitroquinazoline

HCID 10609358CAS 162012-70-6

Substructure search Find similar structures

Basic information

Standard SMILES: O=[N+]([O-])c1cc2c(Cl)ncnc2cc1F
InChIKey: UYQMNEZWVKRWMS-UHFFFAOYSA-N
Molecular formula: C8H3ClFN3O2
Average molar mass: 227.58 g/mol
Monoisotopic mass: 226.98978224

Names & identifiers

Preferred name: 4-Chloro-7-fluoro-6-nitroquinazoline
IUPAC: 4-chloro-7-fluoro-6-nitroquinazoline
English name: 4-CHLORO-7-FLUORO-6-NITRO-QUINAZOLINE
Molecular formula: C8H3ClFN3O2
Molecular weight: 227.58

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 71.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 0
Heavy atoms: 15
Formal charge: 0
Complexity: 263

Physicochemical properties

Boiling point: 395 ℃ · 395℃
Density: 1.649 · 1.649
Flash point: 193 ℃ · 193℃
storage temp.: -20 °C · Sealed in dry,Store in freezer, under -20°C
form: solid
pka: 0.53 · 0.53±0.70(Predicted)
Appearance: Off-white to light yellow Solid
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
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319
Precautionary statements: 305 · P305+P351+P338
Hazard Codes: Xn
Risk Statements: 22 · 22-36
Safety Statements: 26 · 26

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

risk_code: 22-36
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26
Hazard statements: H302-H319
Precautionary statements: P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses4-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.