3,4,6-Trimethylbenzo[d]isoxazole
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Basic information
- CAS
118251-97-1- Standard SMILES
Cc1cc(C)c2c(C)noc2c1- InChIKey
MQNLOSUZXRWPIB-UHFFFAOYSA-N- Molecular formula
- C10H11NO
- Average molar mass
- 161.2 g/mol
Names & identifiers
- Preferred name
- 3,4,6-Trimethylbenzo[d]isoxazole
- IUPAC
- 3,4,6-trimethyl-1,2-benzoxazole
- English name
- 1,2-Benzisoxazole,3,4,6-trimethyl-(9CI)
- Molecular formula
- C10H11NO
- Molecular weight
- 161.2
Names & synonyms
3,4,6-Trimethylbenzo[d]isoxazole118251-97-13,4,6-TRIMETHYL-1,2-BENZOXAZOLE1,2-Benzisoxazole,3,4,6-trimethyl-(9CI)1,2-Benzisoxazole, 3,4,6-trimethyl-DB-278735
Database identifiers
- CAS
118251-97-1
Properties
Computed structural propertiesFilling in
- XLogP
- 2.8
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 171
Physicochemical properties
- Boiling point
- 276.2 · 276.2±9.0 °C(Predicted)
- Density
- 1.086 · 1.086±0.06 g/cm3(Predicted)
- pka
- 0.76 · 0.76±0.30(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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