3,5-Dimethyl-4-(prop-1-yn-1-yl)isoxazole
Basic information
- CAS
113479-03-1- Standard SMILES
CC#Cc1c(C)noc1C- InChIKey
YCUHSIMGGPRQRM-UHFFFAOYSA-N- Molecular formula
- C8H9NO
- Average molar mass
- 135.16 g/mol
Names & identifiers
- Preferred name
- 3,5-Dimethyl-4-(prop-1-yn-1-yl)isoxazole
- IUPAC
- 3,5-dimethyl-4-prop-1-ynyl-1,2-oxazole
- English name
- Isoxazole, 3,5-dimethyl-4-(1-propynyl)- (9CI)
- Molecular formula
- C8H9NO
- Molecular weight
- 135.16
Names & synonyms
113479-03-13,5-Dimethyl-4-(prop-1-yn-1-yl)isoxazoleIsoxazole, 3,5-dimethyl-4-(1-propynyl)- (9CI)3,5-dimethyl-4-prop-1-ynyl-1,2-oxazoleSCHEMBL14676566DB-287710Isoxazole, 3,5-dimethyl-4-(1-propynyl)-Isoxazole, 3,5-dimethyl-4-(1-propyn-1-yl)-
Database identifiers
- CAS
113479-03-1
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 176
Physicochemical properties
- Boiling point
- 45 · 45-46 °C(Press: 1 Torr)
- Density
- 1.0059 g/cm3 · 1.0059 g/cm3
- pka
- -1.77 · -1.77±0.28(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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