Basic information
- CAS
1221408-72-5- Standard SMILES
O=C(O)c1ccc2sc(=O)[nH]c2c1- InChIKey
LTQYFWASVHZJCR-UHFFFAOYSA-N- Molecular formula
- C8H5NO3S
- Average molar mass
- 195.2 g/mol
- Monoisotopic mass
- 194.9990142
Names & identifiers
- Preferred name
- 2-Oxo-2,3-dihydro-1,3-benzothiazole-5-carboxylic acid
- IUPAC
- 2-oxo-3H-1,3-benzothiazole-5-carboxylic acid
Names & synonyms
1221408-72-52-oxo-2,3-dihydro-1,3-benzothiazole-5-carboxylic acidRefChem:477677991-224-62-Oxo-2,3-dihydrobenzo[d]thiazole-5-carboxylic acidSCHEMBL2317568EN300-3043022Z1262528069
Database identifiers
- CAS
1221408-72-5- PubChem CID
- 58828682
- EC Number
- 991-224-6
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 91.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 256
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 CategoriesSkin Irrit. 2 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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