Grundinformationen
- Standard-SMILES
CCOC(=O)c1cnc(Br)s1- InChIKey
KTYIFXLNIMPSKI-UHFFFAOYSA-N- Summenformel
- C6H6BrNO2S
- Durchschnittliche Molmasse
- 236,09 g/mol
- Monoisotopische Masse
- 234,93026153
Namen und Bezeichner
- Bevorzugter Name
- Ethyl 2-bromothiazole-5-carboxylate
- IUPAC
- ethyl 2-bromo-1,3-thiazole-5-carboxylate
- Englischer Name
- Ethyl 2-bromothiazole-5-carboxylate
- Summenformel
- C6H6BrNO2S
- Molmasse
- 236.09
Namen und Synonyme
Ethyl 2-bromothiazole-5-carboxylate41731-83-3DTXSID50394264RefChem:342698DTXCID40345124627-432-8ethyl 2-bromo-1,3-thiazole-5-carboxylate2-Bromo-thiazole-5-carboxylic acid ethyl esterMFCD00463837Ethyl2-bromothiazole-5-carboxylateEthyl 2-bromo-5-thiazolecarboxylate2-bromothiazole-5-carboxylic acid ethyl ester
Weitere Namen anzeigen
RARECHEM AL BI 1435Ethyl 2-bromothiazole-5-carboxylat2-Bromo-5-(ethoxycarbonyl)thiazoleEthyl 2-bromo-thiazol-5-carboxylateEthyl2-Bromothiazole-5-carboxylate>2-Bromo-5-(ethoxycarbonyl)-1,3-thiazoleethyl 5-bromo-1,3-thiazole-2-carboxylate
CS-W002625PB30639SY0066962-bromo-5-thiazolecarboxylic acid ethyl esterEN300-523882-bromo-1,3-thiazole-5-carboxylic ethyl ester2-bromo-1,3-thiazole-5-carboxylic acid ethyl esterA6868
Datenbank-Bezeichner
- CAS
41731-83-3- PubChem CID
- 3614103
- DTXSID
DTXSID50394264- ChEMBL
CHEMBL5203343- EC Number
- 627-432-8
- Nikkaji
- J1.891.951F
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,5
- Polarare Oberfläche (TPSA)
- 67,4 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 156
Physikochemische Eigenschaften
- Schmelzpunkt
- 60 · 60-61 °C(Solv: ligroine (8032-32-4))
- Siedepunkt
- 216 · 216-217 °C (lit.)
- Dichte
- 1.581 g/mL · 1.581 g/mL at 25 °C (lit.)
- Brechungsindex
- 20 · n20/D 1.5530(lit.)
- Flammpunkt
- 230 °F · >230 °F
- storage temp.
- 2 · Keep in dark place,Inert atmosphere,2-8°C
- pka
- -0.98 · -0.98±0.10(Predicted)
- Aggregatzustand
- clear liquid
- Farbe
- Light orange to Yellow to Green
- Wasserlöslichkeit
- Miscible is water.
- InChI
- InChI=1S/C6H6BrNO2S/c1-2-10-5(9)4-3-8-6(7)11-4/h3H,2H2,1H3
- InChIKey
- KTYIFXLNIMPSKI-UHFFFAOYSA-N
- SMILES
- S1C(C(OCC)=O)=CN=C1Br
- CAS Datenbank
- 41731 · 41731-83-3(CAS DataBase Reference)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H317 (97.6%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Hazard Classes and CategoriesSkin Sens. 1 (97.6%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29341000
- risk_code
- 43
- hazard_code
- Xi
- hazard_note
- Harmful/Keep Cold
- safety_code
- 36/37
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Skin Sens. 1
Chemie und Industrie
Anwendungen
VerwendenEthyl 2-bromothiazole-5-carboxylate is used in medicine, pharmaceutical intermediate
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