Basic information
- CAS
10557-84-3- Standard SMILES
Cc1noc(C)c1Cc1ccccc1- InChIKey
JPBOUNOVBOOVFY-UHFFFAOYSA-N- Molecular formula
- C12H13NO
- Average molar mass
- 187.24 g/mol
- Monoisotopic mass
- 187.09971404
Names & identifiers
- Preferred name
- 4-Benzyl-3,5-dimethylisoxazole
- IUPAC
- 4-benzyl-3,5-dimethyl-1,2-oxazole
- English name
- 4-Benzyl-3,5-dimethylisoxazole
- Molecular formula
- C12H13NO
- Molecular weight
- 187.24
Names & synonyms
4-Benzyl-3,5-dimethylisoxazole4-benzyl-3,5-dimethyl-1,2-oxazole10557-84-33,5-Dimethyl-4-benzylisoxazoleSCHEMBL2658187SCHEMBL11316141DTXSID90345417JPBOUNOVBOOVFY-UHFFFAOYSA-N4-Benzyl-3,5-dimethylisoxazole #isoxazole, 4-benzyl-3,5-dimethyl-Q63409124Isoxazole, 3,5-dimethyl-4-(phenylmethyl)-
Database identifiers
- CAS
10557-84-3- PubChem CID
- 604338
- DTXSID
DTXSID90345417- Nikkaji
- J46.789H
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 177
Physicochemical properties
- Boiling point
- 95 °C · 95 °C(Press: 0.5 Torr)
- Density
- 1.066 g/cm3 · 1.066 g/cm3
- pka
- -1.09 · -1.09±0.28(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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