2-Brompyrimidin

2-Bromopyrimidine

HCID 78345CAS 4595-60-2

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: Brc1ncccn1
InChIKey: PGFIHORVILKHIA-UHFFFAOYSA-N
Summenformel: C4H3BrN2
Durchschnittliche Molmasse: 158,98 g/mol
Monoisotopische Masse: 157,9479602

Namen und Bezeichner

Bevorzugter Name: 2-Bromopyrimidine
IUPAC: 2-bromopyrimidine
Lokaler Name: 2-Brompyrimidin
Englischer Name: 2-Bromopyrimidine
Summenformel: C4H3BrN2
Molmasse: 158.98

Namen und Synonyme

2-BromopyrimidinePyrimidine, 2-bromo-EINECS 224-993-7NSC 88935DTXSID9063532RefChem:85904DTXCID1040459224-993-7PGFIHORVILKHIA-UHFFFAOYSA-N4595-60-2bromopyrimidineMFCD00014601

Weitere Namen anzeigen

2-Bromopyrimide2-BroMpyriMidine2-bromo-pyrimidin2 Bromo pydrimine2-Bromo-1,3-diazine2-Bromopyrimidine >2 - broMine pyriMidine2-Bromopyrimidine,97+%

2-bromo-pyrimidineCHEMBL5414935NSC-889352-bromo pyrimidineNSC88935A1BDM2-Bromopyrimidine, 95%NS3RKG8A3U

Datenbank-Bezeichner

CAS: 4595-60-2
PubChem CID: 78345
DTXSID: DTXSID9063532
ChEMBL: CHEMBL5414935
UNII: NS3RKG8A3U
EC Number: 224-993-7
Nikkaji: J147.989J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,5
Polarare Oberfläche (TPSA): 25,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 7
Formalladung: 0
Komplexität: 51,7

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesElectric dipole moment

LogP0.5

Physikochemische Eigenschaften

Schmelzpunkt: 55 · 55-57 °C (lit.)
Siedepunkt: 62 · 62-64°C (1.5 mmHg)
Dichte: 1.6448 · 1.6448 (rough estimate)
Brechungsindex: 1.526 · 1.5260 (estimate)
Flammpunkt: 62 · 62-64°C/1.5mm
storage temp.: -20 °C · -20°C
Löslichkeit: DMSO (Sparingly), Methanol (Slightly)
pka: -1.59 · -1.59±0.13(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: Off-white
Wasserlöslichkeit: Miscible with water.
BRN: 605945 · 605945
InChI: 1S/C4H3BrN2/c5-4-6-2-1-3-7-4/h1-3H
InChIKey: PGFIHORVILKHIA-UHFFFAOYSA-N
SMILES: Brc1ncccn1
CAS Datenbank: 4595 · 4595-60-2(CAS DataBase Reference)
NIST chemische Informationen: 2 · Pyrimidine, 2-bromo-(4595-60-2)
EPA chemische Informationen: 2 · Pyrimidine, 2-bromo- (4595-60-2)

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 49 reports by companies from 9 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
tsca: TSCA listed
hs_code: 29335990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationPyrimidine, 2-bromo-: INACTIVE

Anwendungen · 1 Eintrag

Verwenden2-Bromopyrimidine is used in the preparation of 2,7-bis(2-pyrimidyl)-9,9-dihexylfluorene by cross-coupling with 9,9-dihexylfluorene-2,7-diboronic acid. It undergoes microwave-assisted aminocarbonylation at C-2 with palladium and molybdenum hexacarbonyl.

Darstellung

synthetischeThe recent synthesis of 2-bromopyrimidine by diazotization of 2-aminopyrimidine in hydrobromic acid has furnished a convenient starting material for other 2-substituted pyrimidines.