2-(Phenylthio)-3-pyridinecarboxylic acid
Basic information
- CAS
35620-72-5- Standard SMILES
O=C(O)c1cccnc1Sc1ccccc1- InChIKey
MGIDOIDQQMOYTH-UHFFFAOYSA-N- Molecular formula
- C12H9NO2S
- Average molar mass
- 231.27 g/mol
- Monoisotopic mass
- 231.0353997
Overview
2-(Phenylthio)nicotinic acid is an aryl sulfide.
Names & identifiers
- Preferred name
- 2-(Phenylthio)-3-pyridinecarboxylic acid
- IUPAC
- 2-phenylsulfanylpyridine-3-carboxylic acid
- English name
- 2-(Phenylthio)nicotinic acid
- Molecular formula
- C12H9NO2S
- Molecular weight
- 231.27
Names & synonyms
35620-72-5RefChem:2546002-(phenylthio)-3-pyridinecarboxylic acid2-(Phenylthio)nicotinic acid2-phenylsulfanylpyridine-3-carboxylic acid2-(phenylsulfanyl)pyridine-3-carboxylic acid3-Pyridinecarboxylic acid, 2-(phenylthio)-MFCD000521102-phenylthiopyridine-3-carboxylic acid2-(phenylsulfanyl)nicotinic acid2-(phenylsulfanyl)pyridine-3-carboxylateMaybridge1_001786
Show more names
BUTTPARK 97\12-662-(Phenylsulphanyl)pyridine-3-carboxylic acid, 3-Carboxy-2-(phenylsulphanyl)pyridine
2-(Phenylthio)pyridine-3-carboxylic acid3-Pyridinecarboxylicacid, 2-(phenylthio)-Oprea1_517316MLS000416837SCHEMBL2295833RARECHEM AL BO 0558CHEMBL1561090HMS546J04
Database identifiers
- CAS
35620-72-5- PubChem CID
- 725029
- ChEMBL
CHEMBL1561090- ChEBI
CHEBI:195067- EC Number
- 874-021-6
- Nikkaji
- J2.884.605C
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 75.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 241
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.
GHS classification
GHS Classification
Warning
H302 (50%): 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 2 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 (50%)
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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