2-Bromo-1,3-thiazole-4-carboxylic acid

HCID 2763209CAS 5198-88-9

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Grundinformationen

Standard-SMILES: O=C(O)c1csc(Br)n1
InChIKey: BEGREHRAUWCAHV-UHFFFAOYSA-N
Summenformel: C4H2BrNO2S
Durchschnittliche Molmasse: 208,04 g/mol
Monoisotopische Masse: 206,8989614

Namen und Bezeichner

Bevorzugter Name: 2-Bromo-1,3-thiazole-4-carboxylic acid
IUPAC: 2-bromo-1,3-thiazole-4-carboxylic acid
Englischer Name: 2-Bromo-4-thiazolecarboxylic acid
Summenformel: C4H2BrNO2S
Molmasse: 208.03

Namen und Synonyme

2-bromo-1,3-thiazole-4-carboxylic AcidRefChem:465812672-918-55198-88-92-Bromo-4-thiazolecarboxylic acid2-BROMOTHIAZOLE-4-CARBOXYLIC ACIDMFCD041157292-Bromo-thiazole-4-carboxylic acid4-THIAZOLECARBOXYLIC ACID, 2-BROMO-2-bromothiazole-4-carboxylicacid2-bromo-4-carboxythiazoleSCHEMBL252582

Weitere Namen anzeigen

2-Bromo-4-carboxy-1,3-thiazole2-BROMO-1,3-THIAZOLE-4-CARBOXYLATE2-Bromothiazole-4-carboxylic Acid >2-BROMO-1,3-THIAZOLE-4-CARBOXYLIC ACID2-Bromo-1,3-thiazole-4-carboxylic acid 97%JR-14086, 2-Bromothiazole-4-carboxylic acid, 97%

CHEMBL51876382-bromothiazole-4carboxylic acidDTXSID20376810BEGREHRAUWCAHV-UHFFFAOYSA-NALBB-026644BBL010836SBB053103AKOS005255282

Datenbank-Bezeichner

CAS: 5198-88-9
PubChem CID: 2763209
DTXSID: DTXSID20376810
ChEMBL: CHEMBL5187638
EC Number: 672-918-5

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 78,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 132

Physikochemische Eigenschaften

Schmelzpunkt: 212 · 212-214
Siedepunkt: 350 · 350.0±15.0 °C(Predicted)
Dichte: 2.062 · 2.062±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 3.13 · 3.13±0.10(Predicted)
Farbe: White to Almost white
InChI: InChI=1S/C4H2BrNO2S/c5-4-6-2(1-9-4)3(7)8/h1H,(H,7,8)
InChIKey: BEGREHRAUWCAHV-UHFFFAOYSA-N
SMILES: S1C=C(C(O)=O)N=C1Br
CAS Datenbank: 5198 · 5198-88-9(CAS DataBase Reference)

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 8 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.