3-Pyridinecarboxylic acid, 6-methyl-2-(phenylthio)-
Basic information
- CAS
91718-65-9- Standard SMILES
Cc1ccc(C(=O)O)c(Sc2ccccc2)n1- InChIKey
XHFRWZHWRQHZET-UHFFFAOYSA-N- Molecular formula
- C13H11NO2S
- Average molar mass
- 245.3 g/mol
- Monoisotopic mass
- 245.05104977
Names & identifiers
- Preferred name
- 3-Pyridinecarboxylic acid, 6-methyl-2-(phenylthio)-
- IUPAC
- 6-methyl-2-phenylsulfanylpyridine-3-carboxylic acid
Names & synonyms
91718-65-96-methyl-2-(phenylsulfanyl)pyridine-3-carboxylic acid3-Pyridinecarboxylic acid, 6-methyl-2-(phenylthio)-6-methyl-2-phenylsulfanylpyridine-3-carboxylic acid6-Methyl-2-(phenylthio)nicotinic acidOprea1_314435Oprea1_6869856-methyl-2-phenylsulfanyl-pyridine-3-carboxylic AcidSCHEMBL10013160DTXSID00355623RDA718656-Methyl-2-(phenylthio)nicotinicacid
Show more names
AKOS000507580CS-0222597EN300-111877G48498Z995152302
Database identifiers
- CAS
91718-65-9- PubChem CID
- 809546
- DTXSID
DTXSID00355623- EC Number
- 173-252-3
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 75.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 266
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
0 records
No reaction records under the current filter.
Compound notes
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