2-Bromonicotinaldehyde

HCID 4714951

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Grundinformationen

CAS: 128071-75-0
Standard-SMILES: O=Cc1cccnc1Br
InChIKey: GNFWMEFWZWXLIN-UHFFFAOYSA-N
Summenformel: C6H4BrNO
Durchschnittliche Molmasse: 186,01 g/mol
Monoisotopische Masse: 184,94762585

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: 2-Bromonicotinaldehyde
IUPAC: 2-bromopyridine-3-carbaldehyde
Englischer Name: 2-Bromo-3-formylpyridine
Summenformel: C6H4BrNO
Molmasse: 186.01

Namen und Synonyme

128071-75-02-Bromonicotinaldehyde2-Bromo-3-formylpyridine2-Bromo-3-pyridinecarboxaldehyde3B78DL3EDLDTXSID20405795RefChem:467308DTXCID703566472-bromopyridine-3-carbaldehyde2-Bromopyridine-3-carboxaldehyde3-PYRIDINECARBOXALDEHYDE, 2-BROMO-MFCD04966945

Weitere Namen anzeigen

CAS:128071-75-02-Bromopyridine-3-ca2-Bromonicotinaldehyde 97%2-Bromonicotinaldehyde >2-broMopyridin-3-carbaldehyde-Bromopyridine-3-carbaldehyde2-bromopyridine-3-formaldehyde2-Bromo-3-pyridinecarbaldehyde

bromo-3-pyridine carbaldehyde2-bromo-3-pyrdinecarboxaldehydeSTK8932232-Bromo-3-pyridinecarboxaldehyde, 96%CS-106232-bromo-pyridine-3-carbaldehyde2-bromo-3-formyl pyridineA805779

Datenbank-Bezeichner

CAS: 128071-75-0
PubChem CID: 4714951
DTXSID: DTXSID20405795
ChEMBL: CHEMBL4473237
UNII: 3B78DL3EDL
EC Number: 629-308-9
Nikkaji: J1.560.711D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 30 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 107

Physikochemische Eigenschaften

Schmelzpunkt: 73 °C · 73 °C
Siedepunkt: 100 °C · 100 °C / 3mmHg
Dichte: 1.683 · 1.683±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: -1.01 · -1.01±0.10(Predicted)
Farbe: White to Orange to Green
InChI: InChI=1S/C6H4BrNO/c7-6-5(4-9)2-1-3-8-6/h1-4H
InChIKey: GNFWMEFWZWXLIN-UHFFFAOYSA-N
SMILES: C1(Br)=NC=CC=C1C=O
CAS Datenbank: 128071 · 128071-75-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

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

P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (95.5%)

Sicherheitsdaten

wgk: 3
hs_code: 29333990
risk_code: 22-36-43
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-36/37
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Sens. 1

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenIt is well known that many heterocyclic compounds play an important role as a basic unit for drug design. 2-Bromopyridine-3-carbaldehyde may undergo palladium-catalyzed carbonylative cyclization with carboxylic acids to synthesize furo[3,4-b]pyridine derivatives, which are bioactive phthalide analogs.[6]