Ethyl 2-bromo-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
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Basic information
- CAS
729590-69-6- Standard SMILES
CCOC(=O)C1CCCc2sc(Br)nc21- InChIKey
GVFHKLWRMWXOLM-UHFFFAOYSA-N- Molecular formula
- C10H12BrNO2S
- Average molar mass
- 290.18 g/mol
- Monoisotopic mass
- 288.97721172
Names & identifiers
- Preferred name
- Ethyl 2-bromo-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
- IUPAC
- ethyl 2-bromo-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
- English name
- 2-BroMo-4,5,6,7-tetrahydro-benzothiazole-4-carboxylic acid ethyl ester
- Molecular formula
- C10H12BrNO2S
- Molecular weight
- 290.18
Names & synonyms
729590-69-6ethyl 2-bromo-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylateDTXSID60726390RefChem:342686DTXCID00677135972-762-0Ethyl 2-bromo-4,5,6,7-tetrahydrobenzo[d]thiazole-4-carboxylate2-Bromo-4,5,6,7-tetrahydro-benzothiazole-4-carboxylic acid ethyl esterSCHEMBL3929167EEB59069MFCD22565626BS-29373
Show more names
4-Benzothiazolecarboxylic acid, 2-bromo-4,5,6,7-tetrahydro-, ethyl ester
DB-108745G10172EN300-3384392Ethyl 2-Bromo-4,5,6,7-tetrahydro-benzothiazole-4-carboxylateEthyl2-bromo-4,5,6,7-tetrahydrobenzo[d]thiazole-4-carboxylate
Database identifiers
- CAS
729590-69-6- PubChem CID
- 57432003
- DTXSID
DTXSID60726390- EC Number
- 972-762-0
Properties
Computed structural propertiesFilling in
- XLogP
- 3
- Topological polar surface area
- 67.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 252
Physicochemical properties
- Boiling point
- 356.8 · 356.8±30.0 °C(Predicted)
- Density
- 1.533 · 1.533±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 1.05 · 1.05±0.40(Predicted)
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 (100%): 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Related reactions
2 records
Compound notes
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