2-Ethynyl-5-methylpyrimidine
Basic information
- CAS
1196146-85-6- Standard SMILES
C#Cc1ncc(C)cn1- InChIKey
ZDVLJTIAKJAHJF-UHFFFAOYSA-N- Molecular formula
- C7H6N2
- Average molar mass
- 118.14 g/mol
- Monoisotopic mass
- 118.0530982
Names & identifiers
- Preferred name
- 2-Ethynyl-5-methylpyrimidine
- IUPAC
- 2-ethynyl-5-methylpyrimidine
- English name
- 2-Ethynyl-5-methylpyrimidine
- Molecular formula
- C7H6N2
- Molecular weight
- 118.14
Names & synonyms
2-Ethynyl-5-methylpyrimidine1196146-85-6Pyrimidine, 2-ethynyl-5-methyl-2-ethynyl-5-methyl-pyrimidineSCHEMBL17321845DTXSID80858642AKOS022176296AB69138AT18269CS-0217147EN300-6928594
Database identifiers
- CAS
1196146-85-6- PubChem CID
- 72183151
- DTXSID
DTXSID80858642
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 25.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 125
Physicochemical properties
- Boiling point
- 246.6 · 246.6±33.0 °C(Predicted)
- Density
- 1.08 · 1.08±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- -0.15 · -0.15±0.22(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
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Related reactions
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Compound notes
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