Tert-butyl 3-(pyridin-3-yl)prop-2-ynoate
Basic information
- CAS
1051853-09-8- Standard SMILES
CC(C)(C)OC(=O)C#Cc1cccnc1- InChIKey
ARPYKBRHYYRCJI-UHFFFAOYSA-N- Molecular formula
- C12H13NO2
- Average molar mass
- 203.24 g/mol
- Monoisotopic mass
- 203.09462866
Names & identifiers
- Preferred name
- Tert-butyl 3-(pyridin-3-yl)prop-2-ynoate
- IUPAC
- tert-butyl 3-pyridin-3-ylprop-2-ynoate
- English name
- 2-Propynoic acid, 3-(3-pyridinyl)-, 1,1-dimethylethyl ester
- Molecular formula
- C12H13NO2
- Molecular weight
- 203.24
Names & synonyms
1051853-09-8tert-Butyl 3-(pyridin-3-yl)prop-2-ynoateRefChem:893155995-207-4tert-Butyl 3-(pyridin-3-yl)propiolatetert-butyl 3-pyridin-3-ylprop-2-ynoateBSB85309MFCD30067402tert-Butyl3-(pyridin-3-yl)propiolateEN300-7867591,1-Dimethylethyl 3-(3-pyridinyl)-2-propynoate2-Propynoic acid, 3-(3-pyridinyl)-, 1,1-dimethylethyl ester
Database identifiers
- CAS
1051853-09-8- PubChem CID
- 102407722
- EC Number
- 995-207-4
- Nikkaji
- J2.613.602D
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 39.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 290
Physicochemical properties
- Boiling point
- 305.8 · 305.8±15.0 °C(Predicted)
- Density
- 1.09 · 1.09±0.1 g/cm3(Predicted)
- pka
- 3.31 · 3.31±0.12(Predicted)
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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