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Molecule
2,4-Dimethyloxazole
CAS: 7208-05-1 · C5H7NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7208-05-1
- Molecular Formula
- C5H7NO
- Molecular Mass
- 97.12 g/mol
Identifiers
CAS Registry Number
7208-05-1
SMILES
Cc1coc(C)n1
InChI Key
PSOZJOZKEVZLKZ-UHFFFAOYSA-N
InChI
InChI=1S/C5H7NO/c1-4-3-7-5(2)6-4/h3H,1-2H3
Names and Synonyms
- 2,4-Dimethyloxazole Synonym
- Oxazole, 2,4-dimethyl- Synonym
- 2,4-Dimethyloxazole Synonym
- 2,4-Dimethyl-1,3-oxazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 97.12 g/mol | CAS Common Chemistry |
| 97.117 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9757 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 108 °C | CAS Common Chemistry |
| Canonical SMILES | N1=C(OC=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H7NO/c1-4-3-7-5(2)6-4/h3H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PSOZJOZKEVZLKZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4-Dimethyloxazole | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.03 Ų | RDKit |
| LogP | 1.29144 | RDKit |
| 1.2914 | RDKit | |
| Molar Refractivity | 25.976999999999993 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 97.052763844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 97.12 g/mol; density = 0.980 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7NO.
