2-(Phenylsulfanyl)pyridine-3-carboxylate
Basic information
- CAS
35620-72-5- Standard SMILES
O=C([O-])c1cccnc1Sc1ccccc1- InChIKey
MGIDOIDQQMOYTH-UHFFFAOYSA-M- Molecular formula
- C12H8NO2S-
- Average molar mass
- 230.26 g/mol
- Monoisotopic mass
- 230.02757467
Names & identifiers
- Preferred name
- 2-(Phenylsulfanyl)pyridine-3-carboxylate
- IUPAC
- 2-phenylsulfanylpyridine-3-carboxylate
- English name
- 2-(Phenylthio)nicotinic acid
- Molecular formula
- C12H9NO2S
- Molecular weight
- 231.27
Names & synonyms
2-(phenylsulfanyl)pyridine-3-carboxylateDTXSID20956999BUTTPARK 97\12-66RARECHEM AL BO 05582-(Phenylthio)nicotinic acid2-(PHENYLTHIO)PYRIDINE-3-CARBOXYLIC ACID3-Pyridinecarboxylic acid, 2-(phenylthio)-2-(Phenylsulphanyl)pyridine-3-carboxylic acid, 3-Carboxy-2-(phenylsulphanyl)pyridine
Database identifiers
- CAS
35620-72-5- PubChem CID
- 6928069
- DTXSID
DTXSID20956999
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 78.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- -1
- Complexity
- 236
Physicochemical properties
- Melting point
- 165 °C · 165 °C
- Boiling point
- 407.4 · 407.4±30.0 °C(Predicted)
- Density
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- pka
- 1.44 · 1.44±0.36(Predicted)
- Appearance
- Off-white to light yellow Solid
- CAS DataBase Reference
- 35620 · 35620-72-5(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 271 · P271
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- HS Code
- 2933399990 · 2933399990
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2933399990
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P271
Chemistry & industry
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: 2-(Phenylthio)nicotinic acid is an aryl sulfide.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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