Methyl 5-bromo-1,3-thiazole-4-carboxylate
Basic information
- CAS
913836-22-3- Standard SMILES
COC(=O)c1ncsc1Br- InChIKey
AUJMFWXVFMHABB-UHFFFAOYSA-N- Molecular formula
- C5H4BrNO2S
- Average molar mass
- 222.06 g/mol
- Monoisotopic mass
- 220.91461
Names & identifiers
- Preferred name
- Methyl 5-bromo-1,3-thiazole-4-carboxylate
- IUPAC
- methyl 5-bromo-1,3-thiazole-4-carboxylate
- English name
- METHYL 5-BROMO-1,3-THIAZOLE-4-CARBOXYLATE 97
- Molecular formula
- C5H4BrNO2S
- Molecular weight
- 222.06
Names & synonyms
913836-22-3METHYL 5-BROMO-1,3-THIAZOLE-4-CARBOXYLATEDTXSID50654577RefChem:816908DTXCID50605327690-433-7Methyl 5-bromothiazole-4-carboxylate5-Bromothiazole-4-carboxylic acid methyl esterMFCD08275713methyl 5-bromo-1,3-thiazole-4-carboxylate 97Methyl5-bromo-4-thiazolecarboxylateSCHEMBL1450757
Show more names
5-Bromo-4-(methoxycarbonyl)-1,3-thiazoleMethyl 5-bromo-1,3-thiazole-4-carboxylate 97%4-Thiazolecarboxylic acid, 5-bromo-, methyl ester
AUJMFWXVFMHABB-UHFFFAOYSA-NMethyl5-bromothiazole-4-carboxylateCL2513methyl-5-bromothiazole-4-carboxylateSBB066590AKOS015835082AC-7537CS-W003498
Database identifiers
- CAS
913836-22-3- PubChem CID
- 40787018
- DTXSID
DTXSID50654577- EC Number
- 690-433-7
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 67.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 144
Physicochemical properties
- Melting point
- 98 · 98-101
- Boiling point
- 276 ℃ · 276℃
- Density
- 1.759 · 1.759
- Flash point
- 121 ℃ · 121℃
- storage temp.
- 2 · Inert atmosphere,2-8°C
- pka
- -1.48 · -1.48±0.10(Predicted)
- form
- solid
- color
- Light yellow to orange
- InChI
- InChI=1S/C5H4BrNO2S/c1-9-5(8)3-4(6)10-2-7-3/h2H,1H3
- InChIKey
- AUJMFWXVFMHABB-UHFFFAOYSA-N
- SMILES
- S1C(Br)=C(C(OC)=O)N=C1
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P271-P280
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (50%)
Safety data
- wgk
- WGK 3
- hs_code
- 2934100090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant/Keep Cold
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P271-P280
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
9 records
Compound notes
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