2-Chloro-5-fluoropyrimidine

HCID 583466CAS 62802-42-0

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Grundinformationen

Standard-SMILES: Fc1cnc(Cl)nc1
InChIKey: AGYUQBNABXVWMS-UHFFFAOYSA-N
Summenformel: C4H2ClFN2
Durchschnittliche Molmasse: 132,52 g/mol
Monoisotopische Masse: 131,98905396

Namen und Bezeichner

Bevorzugter Name: 2-Chloro-5-fluoropyrimidine
IUPAC: 2-chloro-5-fluoropyrimidine
Englischer Name: 2-Chloro-5-fluoropyrimidine
Summenformel: C4H2ClFN2
Molmasse: 132.52

Namen und Synonyme

2-Chloro-5-fluoropyrimidine62802-42-0DTXSID20342636RefChem:469341DTXCID80293716626-211-32-Chloro-5-fluoro-pyrimidinePYRIMIDINE, 2-CHLORO-5-FLUORO-5-Fluoro-2-chloropyrimidineMFCD037881972-Chloro-5-fluoro pyrimidineKK43K2RZ9W

Weitere Namen anzeigen

2-Chloro-5-fluoropyrFampridine Impurity 2132-Chloro-5-fluoropyriMidi...Pyrimidine,2-chloro-5-fluoro-2-Chloro-5-fluoro-1,3-diazine2-Chloro-5-fluoropyrimidine >2-Chloro-5-fluoropyrimidine ,98%Pyrimidine, 2-chloro-5-fluoro- (9CI)2-Chloro-5-fluoropyrimidine ISO 9001：2015 REACH

SCHEMBL1527372-Chloro-5-fluoropyrimidine #SCHEMBL1927623ALBB-037876CS-D17832-Chloro-5-fluoropyrimidine, 97%SBB085824AKOS005263912

Datenbank-Bezeichner

CAS: 62802-42-0
PubChem CID: 583466
DTXSID: DTXSID20342636
UNII: KK43K2RZ9W
EC Number: 626-211-3
Nikkaji: J526.193G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 25,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 8
Formalladung: 0
Komplexität: 72,4

Physikochemische Eigenschaften

Siedepunkt: 149 · 149.0-162.0°C
Dichte: 1.439 g/mL · 1.439 g/mL at 20 °C (lit.)
Brechungsindex: 20 · n20/D 1.503(lit.)
Flammpunkt: 150 °F · 150 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Aggregatzustand: Liquid
pka: -2.54 · -2.54±0.22(Predicted)
Farbe: Clear colorless to yellow
InChI: InChI=1S/C4H2ClFN2/c5-4-7-1-3(6)2-8-4/h1-2H
InChIKey: AGYUQBNABXVWMS-UHFFFAOYSA-N
SMILES: C1(Cl)=NC=C(F)C=N1
CAS Datenbank: 62802 · 62802-42-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (95.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (95.5%)

CSL Reaction Information · 6 Einträge

CSL00046

N,N-DIMETHYLFORMAMIDE + 2-CHLORO-5-FLUOROPYRIMIDINE + ZINC CYANIDE

Violent thermal exotherm at >100oC

Harmful,Toxic

Heteroaryl chloride

Cyanation

Sicherheitsdaten

wgk: 3
ridadr: UN 2735 8/PG 2
hs_code: 29335990
risk_code: 22-34-41-37/38
hazard_code: Xn,Xi
hazard_note: Harmful
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: Ⅲ
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Acute Tox. 4 OralSkin Corr. 1B

Chemie und Industrie

Anwendungen

Verwenden2-Chloro-5-fluoropyrimidine is used to prepare 2,4-disubstituted-5-fluoropyrimidine , which is a biologically active molecule seen in anticancer agents like 5-fluorouracil.

Darstellung · 1 Eintrag

synthetischeSynthesis of 2-chloro-5-fluoropyrimidine: add 2,4-Dichloro-5-fluoropyrimidine and reducing metal powder to the solvent, stir to raise the temperature to the reaction temperature, slowly add acid dropwise, and keep the temperature until the reaction is completed Finish. Filtration, phase separation or direct evaporation of the solvent, and distillation under reduced pressure to remove the solvent to obtain 2-chloro-5-fluoropyrimidine.