Basic information
- Standard SMILES
CCOC(=O)c1cnc(Br)s1- InChIKey
KTYIFXLNIMPSKI-UHFFFAOYSA-N- Molecular formula
- C6H6BrNO2S
- Average molar mass
- 236.09 g/mol
- Monoisotopic mass
- 234.93026153
Names & identifiers
- Preferred name
- Ethyl 2-bromothiazole-5-carboxylate
- IUPAC
- ethyl 2-bromo-1,3-thiazole-5-carboxylate
- English name
- Ethyl 2-bromothiazole-5-carboxylate
- Molecular formula
- C6H6BrNO2S
- Molecular weight
- 236.09
Names & synonyms
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
Show more names
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
Database identifiers
- CAS
41731-83-3- PubChem CID
- 3614103
- DTXSID
DTXSID50394264- ChEMBL
CHEMBL5203343- EC Number
- 627-432-8
- Nikkaji
- J1.891.951F
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 67.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 156
Physicochemical properties
- Melting point
- 60 · 60-61 °C(Solv: ligroine (8032-32-4))
- Boiling point
- 216 · 216-217 °C (lit.)
- Density
- 1.581 g/mL · 1.581 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.5530(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · Keep in dark place,Inert atmosphere,2-8°C
- pka
- -0.98 · -0.98±0.10(Predicted)
- form
- clear liquid
- color
- Light orange to Yellow to Green
- Water Solubility
- 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 DataBase Reference
- 41731 · 41731-83-3(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317
- Precautionary statements
- 280 · P280
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 43 · 43
- Safety Statements
- 36 · 36/37
- WGK Germany
- 3 · 3
- Hazard Note
- Harmful/Keep Cold
- HS Code
- 29341000 · 29341000
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 1 · Skin Sens. 1
Safety & regulation
GHS classification
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.
Hazard information
Hazard Classes and CategoriesSkin Sens. 1 (97.6%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- hs_code
- 29341000
- risk_code
- 43
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Harmful/Keep Cold
- safety_code
- 36/37
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H317
- Hazard Classifications
- Skin Sens. 1
- Precautionary statements
- P280
Chemistry & industry
Applications
UsesEthyl 2-bromothiazole-5-carboxylate is used in medicine, pharmaceutical intermediate
Upstream & downstream products
Upstream raw materials
Suppliers50 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
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Related reactions
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