1,1-Dioxo-1lambda6-benzothiophene-3-carboxylic acid
Basic information
- CAS
62761-72-2- Standard SMILES
O=C(O)C1=CS(=O)(=O)c2ccccc21- InChIKey
LUXHDWMANAJSNH-UHFFFAOYSA-N- Molecular formula
- C9H6O4S
- Average molar mass
- 210.21 g/mol
- Monoisotopic mass
- 209.99867984
Names & identifiers
- Preferred name
- 1,1-Dioxo-1lambda6-benzothiophene-3-carboxylic acid
- IUPAC
- 1,1-dioxo-1-benzothiophene-3-carboxylic acid
- English name
- Benzo[b]thiophene-3-carboxylic acid, 1,1-dioxide
- Molecular formula
- C9H6O4S
- Molecular weight
- 210.21
Names & synonyms
1,1-dioxo-1lambda6-benzothiophene-3-carboxylic acidRefChem:410269968-885-462761-72-2Benzo[b]thiophene-3-carboxylic acid, 1,1-dioxide1,1-dioxo-1-benzothiophene-3-carboxylic acidDTXSID40399647AKOS0002816801-benzothiophene-3-carboxylic acid 1,1-dioxidebenzo[b]thiophen-3-carboxylic acid 1,1-dioxideEN300-3560832AB-337/13036048
Show more names
1,1-Dioxo-1H-1lambda~6~-benzothiophene-3-carboxylic acid
Database identifiers
- CAS
62761-72-2- PubChem CID
- 4129541
- DTXSID
DTXSID40399647- EC Number
- 968-885-4
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 79.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 388
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Suppliers
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Related reactions
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Compound notes
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