Basic information
- CAS
51762-52-8- Standard SMILES
O=C(O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O- InChIKey
KTMTUGYSHWKLNN-UHFFFAOYSA-N- Molecular formula
- C14H8O5S
- Average molar mass
- 288.28 g/mol
- Monoisotopic mass
- 288.00924453
Names & identifiers
- Preferred name
- 9-Oxo-9H-thioxanthene-3-carboxylic acid 10,10-dioxide
- IUPAC
- 9,10,10-trioxothioxanthene-3-carboxylic acid
- English name
- 9-Oxo-9H-thioxanthene-3-carboxylic acid&
- Molecular formula
- C14H8O5S
- Molecular weight
- 288.28
Names & synonyms
9-Oxo-9H-thioxanthene-3-carboxylic acid 10,10-dioxide51762-52-83-carboxy-thioxanthone-10,10-dioxideD922HIK89QDTXSID801996883-carboxythio-xanthone-10,10-dioxideRefChem:499575DTXCID40122179257-392-39,10,10-trioxothioxanthene-3-carboxylic acidMFCD00075362CHEMBL144719
Show more names
3-Carboxythioxanthone-10,10-dioxide9-Oxo-9H-thioxanthene-3-carboxylic acid&9,10,10-trioxo-3-thioxanthenecarboxylic acid9,10,10-triketothioxanthene-3-carboxylic acid9-oxo-9H-thioxanthene-3-carboxylic acid 10,10-dio10-oxo-10H-dibenzo[b,e]thiopyran-3-carboxylic acid 5,5-dioxide
9,10,10-trioxo-9H-10lambda6-thioxanthene-3-carboxylic acid3-carboxythioxanthone 10,10-dioxideNSC683527NSC-6835279H-Thioxanthene-3-carboxylic acid, 9-oxo-, 10,10-dioxide9,10,10-TRIOXO-9H-10??-THIOXANTHENE-3-CARBOXYLIC ACID5,5,10-trioxodibenzo[b,e]thiin-3-carboxylic acidChemDiv3_000179
Database identifiers
- CAS
51762-52-8- PubChem CID
- 40118
- DTXSID
DTXSID80199688- ChEMBL
CHEMBL144719- UNII
- D922HIK89Q
- EC Number
- 257-392-3
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 96.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 532
Physicochemical properties
- Melting point
- 280 · 280-283 °C(lit.)
- Boiling point
- 600.2 · 600.2±54.0 °C(Predicted)
- Density
- 1.586 · 1.586±0.06 g/cm3(Predicted)
- pka
- 3.17 · 3.17±0.20(Predicted)
- FDA UNII
- 922 HIK89Q · D922HIK89Q
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317-H319
- Precautionary statements
- 305 · P305+P351+P338-P280
- HazardClass
- IRRITANT
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)
Aggregated GHS information provided per 3 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 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H317-H319
- Precautionary statements
- P305+P351+P338-P280
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers6 total
天津希恩思生化科技有限公司400 638 7771 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 13913916777 · [email protected]
聿锦（天津）科技有限公司13370351217 kungfu1217@1 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
6 records
Compound notes
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