3-(Pyridin-3-yl)prop-2-ynoic acid
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Basic information
- CAS
59608-01-4- Standard SMILES
O=C(O)C#Cc1cccnc1- InChIKey
WGCAHZOLQMSYJH-UHFFFAOYSA-N- Molecular formula
- C8H5NO2
- Average molar mass
- 147.13 g/mol
- Monoisotopic mass
- 147.0320284
Names & identifiers
- Preferred name
- 3-(Pyridin-3-yl)prop-2-ynoic acid
- IUPAC
- 3-pyridin-3-ylprop-2-ynoic acid
- English name
- 3-(pyridin-3-yl)propiolic acid
- Molecular formula
- C8H5NO2
- Molecular weight
- 147.13
Names & synonyms
3-(Pyridin-3-yl)prop-2-ynoic acidRefChem:496072976-354-33-(Pyridin-3-yl)propiolic acid59608-01-43-(3-Pyridyl)propiolic Acid3-pyridin-3-ylprop-2-ynoic acidMFCD02177466pyridin-3-yl-propynoic acid3-(3-pyridinyl)-2-propynoic acidNSC3651722-Propynoic acid, 3-(3-pyridinyl)-
Show more names
pyridin-3-ylpropynoic acid3-(Pyridin-3-yl)propiolicacidSCHEMBL3783164SCHEMBL29952466DTXSID80320834WGCAHZOLQMSYJH-UHFFFAOYSA-N3-(3-pyridyl)prop-2-ynoic acidJCA60801
Database identifiers
- CAS
59608-01-4- PubChem CID
- 339277
- DTXSID
DTXSID80320834- EC Number
- 976-354-3
- Nikkaji
- J3.699.913F
Properties
Computed structural propertiesFilling in
- XLogP
- 1
- Topological polar surface area
- 50.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 211
Physicochemical properties
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- 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 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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%)
Safety data
- hs_code
- 2933399990
Chemistry & industry
Applications
Uses3-(Pyridin-3-yl)propiolic Acid (cas# 59608-01-4) is a useful reagent for the regio- and diastereoselective preparation of β-selenovinyl sulfones.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
2 records
Compound notes
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