4,6-Phenoxathiindicarboxylic acid
Basic information
- CAS
106269-42-5- Standard SMILES
O=C(O)c1cccc2c1Oc1c(cccc1C(=O)O)S2- InChIKey
OVHAVGRIMPTEHM-UHFFFAOYSA-N- Molecular formula
- C14H8O5S
- Average molar mass
- 288.28 g/mol
- Monoisotopic mass
- 288.00924453
Names & identifiers
- Preferred name
- 4,6-Phenoxathiindicarboxylic acid
- IUPAC
- phenoxathiine-4,6-dicarboxylic acid
- English name
- phenoxathiine-4,6-dicarboxylic acid
- Molecular formula
- C14H8O5S
- Molecular weight
- 288.27532
Names & synonyms
4,6-Phenoxathiindicarboxylic acidRefChem:508173106269-42-5660-295-2phenoxathiine-4,6-dicarboxylic acidNSC359562SCHEMBL71467OVHAVGRIMPTEHM-UHFFFAOYSA-NAKOS024338764NSC-359562
Database identifiers
- CAS
106269-42-5- PubChem CID
- 338199
- EC Number
- 660-295-2
- Nikkaji
- J803.035I
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 376
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
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]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications 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
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Suppliers
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Related reactions
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Compound notes
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