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Molecule
Methyl 2-(Chloromethyl)Oxazole-4-Carboxylate
CAS: 208465-72-9 · C6H6ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 208465-72-9
- Molecular Formula
- C6H6ClNO3
- Molecular Mass
- 175.57 g/mol
Identifiers
CAS Registry Number
208465-72-9
SMILES
COC(=O)c1coc(CCl)n1
InChI Key
CMUKPCIZFMTLKD-UHFFFAOYSA-N
InChI
InChI=1S/C6H6ClNO3/c1-10-6(9)4-3-11-5(2-7)8-4/h3H,2H2,1H3
Names and Synonyms
- Methyl 2-(Chloromethyl)Oxazole-4-Carboxylate Synonym
- 4-Oxazolecarboxylic acid, 2-(chloromethyl)-, methyl ester Synonym
- Methyl 2-(chloromethyl)-1,3-oxazole-4-carboxylate Synonym
- Methyl 2-(chloromethyl)oxazole-4-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.57 g/mol | CAS Common Chemistry |
| 175.571 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1N=C(OC1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C6H6ClNO3/c1-10-6(9)4-3-11-5(2-7)8-4/h3H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CMUKPCIZFMTLKD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 2-(chloromethyl)oxazole-4-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.33 Ų | RDKit |
| LogP | 1.2 | RDKit |
| Molar Refractivity | 37.39950000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 175.003620732 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 |
|---|
200 ppm
180
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20
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 = 175.57 g/mol. Edit any field — others recompute live.
