5-Bromo-2,4-dichloropyrimidine

HCID 289973CAS 36082-50-5

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Grundinformationen

Standard-SMILES: Clc1ncc(Br)c(Cl)n1
InChIKey: SIKXIUWKPGWBBF-UHFFFAOYSA-N
Summenformel: C4HBrCl2N2
Durchschnittliche Molmasse: 227,87 g/mol
Monoisotopische Masse: 225,87001549

Namen und Bezeichner

Bevorzugter Name: 5-Bromo-2,4-dichloropyrimidine
IUPAC: 5-bromo-2,4-dichloropyrimidine
Englischer Name: 5-Bromo-2,4-dichloropyrimidine
Summenformel: C4HBrCl2N2
Molmasse: 227.87

Namen und Synonyme

5-Bromo-2,4-dichloropyrimidine36082-50-55-Bromo-2,4-dichloro-pyrimidineSIKXIUWKPGWBBF-UHFFFAOYSA-DTXSID40302656RefChem:102099DTXCID40253790629-358-1InChI=1/C4HBrCl2N2/c5-2-1-8-4(7)9-3(2)6/h1HSIKXIUWKPGWBBF-UHFFFAOYSA-N2,4-dichloro-5-bromopyrimidineMFCD00127818

Weitere Namen anzeigen

NSC 1525175-Bromo-2,4-dichLBUTTPARK 48\06-22TIMTEC-BB SBB003301Xylose Impurity 3-d12,4-Dichloro-5-Bromouracil5-Bromo-2,4-dichloropyrdmidine

PYRIMIDINE, 5-BROMO-2,4-DICHLORO-Palbociclib impurity 992,6-dichloro-5-bromopyrimidine2,4-Dichloro-5-bormopyrimidineNSC-152517NSC152517MPA6TPX8YCSCHEMBL217854

Datenbank-Bezeichner

CAS: 36082-50-5
PubChem CID: 289973
DTXSID: DTXSID40302656
UNII: MPA6TPX8YC
EC Number: 629-358-1
Nikkaji: J2.324.682A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
Polarare Oberfläche (TPSA): 25,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 9
Formalladung: 0
Komplexität: 103

Physikochemische Eigenschaften

Schmelzpunkt: 29 · 29-30 °C (lit.)
Siedepunkt: 128 °C/15 · 128 °C/15 mmHg (lit.)
Dichte: 1.781 g/mL · 1.781 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.603(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Chloroform (Slightly), Ether (Slightly), Ethyl Acetate (Slightly), Toluene (Slightly)
Aggregatzustand: Liquid or Low Melting Solid
pka: -4.26 · -4.26±0.29(Predicted)
Wichte: 1.781 · 1.781
Farbe: Clear colorless to light yellow
BRN: 124441 · 124441
InChI: InChI=1S/C4HBrCl2N2/c5-2-1-8-4(7)9-3(2)6/h1H
InChIKey: SIKXIUWKPGWBBF-UHFFFAOYSA-N
SMILES: C1(Cl)=NC=C(Br)C(Cl)=N1
CAS Datenbank: 36082 · 36082-50-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301+H311+H331 (74.1%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P260, P261, P262, P264, P270, P271, P272, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P333+P317, P361+P364, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 58 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 19-02-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/25504

Hazard Classes and CategoriesAcute Tox. 3 (93.1%)

Sicherheitsdaten

wgk: 3
ridadr: UN 3263 8/PG 2
hs_code: 29335990
risk_code: 23/24/25-34-43
hazard_code: T,C
hazard_note: Toxic/Corrosive
safety_code: 26-27-36/37/39-45
hazard_class: 8
packing_group: III
Speicherklasse: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralEye Dam. 1Skin Corr. 1BSkin Sens. 1

Chemie und Industrie

Anwendungen

Verwenden5-Bromo-2,4-dichloropyrimidine may be employed as starting reagent for the synthesis of positive allosteric modulators for GABAB receptors (drug-like class of compounds) and pyridinepyrimidine analogs.