Basic information
- CAS
154404-91-8- Standard SMILES
CCOC(=O)c1nc2c(s1)C(=O)CCC2- InChIKey
ZZMWDVVCXPSVTQ-UHFFFAOYSA-N- Molecular formula
- C10H11NO3S
- Average molar mass
- 225.27 g/mol
- Monoisotopic mass
- 225.04596421
Names & identifiers
- Preferred name
- Ethyl 7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate
- IUPAC
- ethyl 7-oxo-5,6-dihydro-4H-1,3-benzothiazole-2-carboxylate
Names & synonyms
154404-91-8Ethyl 7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylateDTXSID90566049RefChem:344663DTXCID70516825834-393-2ethyl 7-oxo-5,6-dihydro-4H-1,3-benzothiazole-2-carboxylateMFCD28010841SCHEMBL2429975ZZMWDVVCXPSVTQ-UHFFFAOYSA-NEN300-314780F97855
Show more names
Ethyl7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate7-oxo-4,5,6,7-tetrahydro-benzothiazole-2-carboxylic acid ethyl ester
Database identifiers
- CAS
154404-91-8- PubChem CID
- 14955933
- DTXSID
DTXSID90566049- EC Number
- 834-393-2
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 84.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 282
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
3 records
Compound notes
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