4-Bromothiazole-2-carboxaldehyde

HCID 2763187

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Grundinformationen

CAS: 167366-05-4
Standard-SMILES: O=Cc1nc(Br)cs1
InChIKey: JDUXMFGFGCJNGO-UHFFFAOYSA-N
Summenformel: C4H2BrNOS
Durchschnittliche Molmasse: 192,04 g/mol
Monoisotopische Masse: 190,90405

Namen und Bezeichner

Bevorzugter Name: 4-Bromothiazole-2-carboxaldehyde
IUPAC: 4-bromo-1,3-thiazole-2-carbaldehyde
Englischer Name: 4-Bromo-2-formylthiazole
Summenformel: C4H2BrNOS
Molmasse: 192.03

Namen und Synonyme

4-bromothiazole-2-carboxaldehydeRefChem:520575627-487-84-Bromo-2-formylthiazole167366-05-44-bromothiazole-2-carbaldehyde4-bromo-1,3-thiazole-2-carbaldehyde2-Thiazolecarboxaldehyde, 4-bromo-MFCD066601224-bromo-2-thiazolecarboxaldehydeAKOS005256368PS-4862

Weitere Namen anzeigen

thiazol-4-ol2-Formyl-4-bromo-1,3-thiazole4-Bromo-thiazol-2-carbaldehyde4-Bromo-2-thiazolecarbaldehyde4-Bromothiazole-2-carboxaldehyde 96%4-Bromo-1,3-thiazole-2-carboxaldehyde

BP-104062-Thiazolecarboxaldehyde,4-bromo-AM84573FT-0685286A19601SCHEMBL30401DTXSID00376797SBB066537

Datenbank-Bezeichner

CAS: 167366-05-4
PubChem CID: 2763187
DTXSID: DTXSID00376797
EC Number: 627-487-8
Nikkaji: J2.730.162B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 58,2 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 8
Formalladung: 0
Komplexität: 100

Physikochemische Eigenschaften

Schmelzpunkt: 66 · 66-70℃
Siedepunkt: 288 ℃ · 288℃
Dichte: 1.92 · 1.920
Flammpunkt: 128 ℃ · 128℃
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Aggregatzustand: powder
pka: -2.33 · -2.33±0.10(Predicted)
InChI: InChI=1S/C4H2BrNOS/c5-3-2-8-4(1-7)6-3/h1-2H
InChIKey: JDUXMFGFGCJNGO-UHFFFAOYSA-N
SMILES: S1C=C(Br)N=C1C=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H334 (97.6%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]

P233, P260, P264, P264+P265, P270, P271, P280, P284, P301+P317, P304+P340, P305+P351+P338, P330, P337+P317, P342+P316, P403, 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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.