3-Bromo-2-chloro-6-methylpyridine

HCID 2734418CAS 185017-72-5

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Grundinformationen

Standard-SMILES: Cc1ccc(Br)c(Cl)n1
InChIKey: JVDQYSIJBRTRMS-UHFFFAOYSA-N
Summenformel: C6H5BrClN
Durchschnittliche Molmasse: 206,47 g/mol
Monoisotopische Masse: 204,92938894

Namen und Bezeichner

Bevorzugter Name: 3-Bromo-2-chloro-6-methylpyridine
IUPAC: 3-bromo-2-chloro-6-methylpyridine
Englischer Name: 3-Bromo-2-chloro-6-picoline
Summenformel: C6H5BrClN
Molmasse: 206.47

Namen und Synonyme

3-bromo-2-chloro-6-methylpyridineRefChem:498415694-977-6185017-72-53-bromo-2-chloro-6-picoline5-bromo-6-chloro-2-picoline3-bromo-2-chloro-6-methyl-pyridineMFCD03095218SCHEMBL1347449AKOS007930469AB135903-Bromo-2-chloro-6-methylpyridine, 96%

Weitere Namen anzeigen

2-Chloro-3-Bromo-6-Methylpyridine3-Bromo-2-chloro-6-methylpyridine 98%5-BROMO-6-CHLORO-2-PIOLINE2-CHLORO-3-BROMO-6-PICOLINE3-Bromo-2-chloro-6-pyridine2-Chloro-3-Bromo-6-Methypyridine5-Bromo-6-chloro-2-picoline, 98+%

2-chloro(bromoPYRIDINE, 3-BROMO-2-CHLORO-6-METHYL-FT-0648078SCHEMBL17671214SCHEMBL31645611DTXSID203702972-chloro(bromo)-6-methylpyridineCS-W015299

Datenbank-Bezeichner

CAS: 185017-72-5
PubChem CID: 2734418
DTXSID: DTXSID20370297
EC Number: 694-977-6

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,9
Polarare Oberfläche (TPSA): 12,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 9
Formalladung: 0
Komplexität: 99,1

Physikochemische Eigenschaften

Schmelzpunkt: 30 · 30-35°C
Siedepunkt: 234.2 · 234.2±35.0 °C(Predicted)
Dichte: 1.6567 · 1.6567 (rough estimate)
Brechungsindex: 1.54 · 1.5400 (estimate)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
Aggregatzustand: Solid
pka: 0.33 · 0.33±0.10(Predicted)
Farbe: Yellow
InChI: InChI=1S/C6H5BrClN/c1-4-2-3-5(7)6(8)9-4/h2-3H,1H3
InChIKey: JVDQYSIJBRTRMS-UHFFFAOYSA-N
SMILES: C1(Cl)=NC(C)=CC=C1Br
CAS Datenbank: 185017 · 185017-72-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (95.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (95.1%)

Sicherheitsdaten

wgk: 3
ridadr: 2811
hs_code: 29333990
risk_code: 36/37/38-41-37/38-25
hazard_code: Xi,T
safety_code: 37/39-26-45-39
hazard_class: 6.1
packing_group: Ⅲ
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden3-BROMO-2-CHLORO-6-PICOLINE serves as a versatile intermediate in organic synthesis, particularly in cross-coupling reactions for pharmaceuticals, agrochemicals, and materials science. Its reactivity is influenced by the bromine and chlorine substituents, which act as leaving groups, and the methyl group, which modulates steric and electronic effects.