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Molecule
(2S)-2-(Phenoxymethyl)Oxirane
CAS: 71031-03-3 · C9H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 71031-03-3
- Molecular Formula
- C9H10O2
- Molecular Mass
- 150.18 g/mol
Identifiers
CAS Registry Number
71031-03-3
SMILES
c1ccc(OC[C@@H]2CO2)cc1
InChI Key
FQYUMYWMJTYZTK-SECBINFHSA-N
InChI
InChI=1S/C9H10O2/c1-2-4-8(5-3-1)10-6-9-7-11-9/h1-5,9H,6-7H2/t9-/m1/s1
Names and Synonyms
- (2S)-2-(Phenoxymethyl)Oxirane Synonym
- Oxirane, 2-(phenoxymethyl)-, (2S)- Synonym
- Oxirane, (phenoxymethyl)-, (S)- Synonym
- Oxirane, (phenoxymethyl)-, (2S)- Synonym
- (2S)-2-(Phenoxymethyl)oxirane Synonym
- (S)-(Phenoxymethyl)oxirane Synonym
- (S)-Phenyl glycidyl ether Synonym
- (2S)-(+)-3-Phenoxy-1,2-epoxypropane Synonym
- (S)-3-Phenoxy-1,2-epoxypropane Synonym
- (+)-(2S)-(Phenoxymethyl)oxirane Synonym
- (S)-2-(Phenoxymethyl)oxirane Synonym
- (2S)-1,2-Epoxy-3-phenoxypropane Synonym
- (2S)-3-Phenoxy-1,2-epoxypropane Synonym
- (2S)-2-Phenoxymethyloxirane Synonym
- (S)-Glycidyl phenyl ether Synonym
- 2-(S)-Phenoxymethyloxirane Synonym
- (2S)-2-(Phenoxymethyl)oxirane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.18 g/mol | CAS Common Chemistry |
| 150.177 g/mol | RDKit | |
| Canonical SMILES | O(C=1C=CC=CC1)CC2OC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O2/c1-2-4-8(5-3-1)10-6-9-7-11-9/h1-5,9H,6-7H2/t9-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FQYUMYWMJTYZTK-SECBINFHSA-N | CAS Common Chemistry |
| Name | (2S)-2-(Phenoxymethyl)oxirane | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 21.759999999999998 Ų | RDKit |
| 21.76 Ų | RDKit | |
| LogP | 1.4641999999999997 | RDKit |
| 1.4642 | RDKit | |
| Molar Refractivity | 41.67700000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 150.06807956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 150.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O2.
