4,4-dimethyl-2-(4-nitrophenyl)-5H-1,3-oxazole
Basic information
- CAS
42407-05-6- Standard SMILES
CC1(C)COC(c2ccc([N+](=O)[O-])cc2)=N1- InChIKey
XYFBYFUMLQSBIH-UHFFFAOYSA-N- Molecular formula
- C11H12N2O3
- Average molar mass
- 220.22 g/mol
- Monoisotopic mass
- 220.08479225
Names & identifiers
- Preferred name
- 4,4-dimethyl-2-(4-nitrophenyl)-5H-1,3-oxazole
- IUPAC
- 4,4-dimethyl-2-(4-nitrophenyl)-5H-1,3-oxazole
- English name
- 4,5-Dihydro-4,4-dimethyl-2-(4-nitrophenyl)oxazole
- Molecular formula
- C11H12N2O3
- Molecular weight
- 220.22
Names & synonyms
42407-05-64,4-dimethyl-2-(4-nitrophenyl)-5H-1,3-oxazole4,4-dimethyl-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole4,4-Dimethyl-2-(4-nitrophenyl)-2-oxazoline2-{4-nitrophenyl}-4,4-dimethyl-4,5-dihydro-1,3-oxazoleOprea1_0396484,4-Dimethyl-2-(4-nitrophenyl)-4,5-dihydrooxazoleoxazole, 4,5-dihydro-4,4-dimethyl-2-(4-nitrophenyl)-DTXSID303486844,5-DIHYDRO-4,4-DIMETHYL-2-(4-NITROPHENYL)OXAZOLEAA-516/12432245InChI=1/C11H12N2O3/c1-11(2)7-16-10(12-11)8-3-5-9(6-4-8)13(14)15/h3-6H,7H2,1-2H
Database identifiers
- CAS
42407-05-6- PubChem CID
- 639990
- DTXSID
DTXSID30348684- Nikkaji
- J922.765B
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 67.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 312
Physicochemical properties
- Melting point
- 96.5 · 96.5-99 °C(Solv: ligroine (8032-32-4); dichloromethane (75-09-2))
- Boiling point
- 345.7 · 345.7±25.0 °C(Predicted)
- Density
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- pka
- 3.32 · 3.32±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…