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Molecule
Methyl (2R,3S)-3-(4-Methoxyphenyl)-2-Oxiranecarboxylate
CAS: 105560-93-8 · C11H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 105560-93-8
- Molecular Formula
- C11H12O4
- Molecular Mass
- 208.21 g/mol
Identifiers
CAS Registry Number
105560-93-8
SMILES
COC(=O)[C@@H]1O[C@H]1c1ccc(OC)cc1
InChI Key
CVZUMGUZDAWOGA-VHSXEESVSA-N
InChI
InChI=1S/C11H12O4/c1-13-8-5-3-7(4-6-8)9-10(15-9)11(12)14-2/h3-6,9-10H,1-2H3/t9-,10+/m0/s1
Names and Synonyms
- Methyl (2R,3S)-3-(4-Methoxyphenyl)-2-Oxiranecarboxylate Systematic Name
- 2-Oxiranecarboxylic acid, 3-(4-methoxyphenyl)-, methyl ester, (2R,3S)- Synonym
- Oxiranecarboxylic acid, 3-(4-methoxyphenyl)-, methyl ester, (2R-trans)- Synonym
- Oxiranecarboxylic acid, 3-(4-methoxyphenyl)-, methyl ester, (2R,3S)- Synonym
- Methyl (2R,3S)-3-(4-methoxyphenyl)-2-oxiranecarboxylate Synonym
- (2R,3S)-3-(4-Methoxyphenyl)glycidic acid methyl ester Synonym
- Methyl (2R,3S)-3-(4-methoxyphenyl)glycidate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.21 g/mol | CAS Common Chemistry |
| 208.213 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1OC1C2=CC=C(OC)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O4/c1-13-8-5-3-7(4-6-8)9-10(15-9)11(12)14-2/h3-6,9-10H,1-2H3/t9-,10+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CVZUMGUZDAWOGA-VHSXEESVSA-N | CAS Common Chemistry |
| Melting Point | 87-88 °C | CAS Common Chemistry |
| Name | Methyl (2R,3S)-3-(4-methoxyphenyl)-2-oxiranecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 48.06 Ų | RDKit |
| 44.76 Ų | chempirical lib | |
| LogP | 1.3080999999999998 | RDKit |
| 1.3081 | RDKit | |
| Molar Refractivity | 52.62400000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 208.073558864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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20
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| 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 = 208.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12O4.
