5-Bromo-2-chloropyrimidine

HCID 606665CAS 32779-36-5

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Grundinformationen

Standard-SMILES: Clc1ncc(Br)cn1
InChIKey: XPGIBDJXEVAVTO-UHFFFAOYSA-N
Summenformel: C4H2BrClN2
Durchschnittliche Molmasse: 193,43 g/mol
Monoisotopische Masse: 191,90898784

Namen und Bezeichner

Bevorzugter Name: 5-Bromo-2-chloropyrimidine
IUPAC: 5-bromo-2-chloropyrimidine
Englischer Name: 5-Bromo-2-chloropyrimidine
Summenformel: C4H2BrClN2
Molmasse: 193.43

Namen und Synonyme

5-Bromo-2-chloropyrimidine32779-36-5DTXSID50345731XPGIBDJXEVAVTO-UHFFFAOYSA-RefChem:533151DTXCID40296804629-214-8InChI=1/C4H2BrClN2/c5-3-1-7-4(6)8-2-3/h1-2H2-Chloro-5-bromopyrimidine5-bromo-2-chloro-pyrimidineMFCD00483232PYRIMIDINE, 5-BROMO-2-CHLORO-

Weitere Namen anzeigen

2C5BPHN-MCTRCO15-Bromo-2-chLMacitentan Impurity 27Macitentan Intermediate 55-BROMO-2-CHLOROPYRIMIDNE-bromo-2-chloropyrimidine5-bromo-2-chlorpyrimidine

5-bromo-2-chloropyrimidin2-chloro-5-bromo-pyrimidine5-bromo-2-chloro pyrimidineAKOS004911284PS-4903SB20214HY-76897F0001-0970

Datenbank-Bezeichner

CAS: 32779-36-5
PubChem CID: 606665
DTXSID: DTXSID50345731
UNII: 7922UC2GZ7
EC Number: 629-214-8
Nikkaji: J526.234H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 25,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 8
Formalladung: 0
Komplexität: 72,4

Physikochemische Eigenschaften

Schmelzpunkt: 73 · 73-79 °C (lit.)
Siedepunkt: 95 °C · 95°C 15mm
Dichte: 1.859 · 1.859±0.06 g/cm3(Predicted)
Flammpunkt: 95 °C/15mm · 95°C/15mm
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
pka: -2.84 · -2.84±0.22(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: Off-white to beige
Wasserlöslichkeit: insoluble
BRN: 507955 · 507955
Stabilität: Hygroscopic
InChI: InChI=1S/C4H2BrClN2/c5-3-1-7-4(6)8-2-3/h1-2H
InChIKey: XPGIBDJXEVAVTO-UHFFFAOYSA-N
SMILES: C1(Cl)=NC=C(Br)C=N1
CAS Datenbank: 32779 · 32779-36-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 55 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN 3335
hs_code: 29335990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/39-37/39-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 2 Einträge

Beschreibung5-Bromo-2-chloropyrimidine is a halogenated pyrimidine analogue containing chloro and bromo substituents at positions 2 and 5 of the benzene ring structure. The compound is used as a pharmaceutical intermediate in the preparation of macitentan, an endothelin receptor antagonist drug for the treatment of pulmonary hypertension.

Verwenden5-Bromo-2-chloropyrimidine is a intermediate in the synthesis of pharmaceutical goods such as inhibitors.