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Molecule
(±)-Benzoin Methyl Ether
CAS: 3524-62-7 · C15H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3524-62-7
- Molecular Formula
- C15H14O2
- Molecular Mass
- 226.27 g/mol
Identifiers
CAS Registry Number
3524-62-7
SMILES
COC(C(=O)c1ccccc1)c1ccccc1
InChI Key
BQZJOQXSCSZQPS-UHFFFAOYSA-N
InChI
InChI=1S/C15H14O2/c1-17-15(13-10-6-3-7-11-13)14(16)12-8-4-2-5-9-12/h2-11,15H,1H3
Names and Synonyms
- (±)-Benzoin Methyl Ether Synonym
- Ethanone, 2-methoxy-1,2-diphenyl- Synonym
- Acetophenone, 2-methoxy-2-phenyl- Synonym
- 2-Methoxy-1,2-diphenylethanone Synonym
- Benzoin methyl ether Synonym
- 2-Methoxy-2-phenylacetophenone Synonym
- O-Methylbenzoin Synonym
- α-Methoxybenzyl phenyl ketone Synonym
- QCU 3 Synonym
- 2-Methoxy-1,2-diphenyl-1-ethanone Synonym
- α-Methoxydeoxybenzoin Synonym
- Nisso Cure MBO Synonym
- dl-Benzoin methyl ether Synonym
- (±)-Benzoin methyl ether Synonym
- (RS)-Benzoin methyl ether Synonym
- PS 96 Synonym
- α-Methoxy-α-phenylacetophenone Synonym
- NSC 76550 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.27 g/mol | CAS Common Chemistry |
| 226.275 g/mol | RDKit | |
| Density | 1.21 g/cm³ | CAS Common Chemistry |
| 1.209 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C(OC)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O2/c1-17-15(13-10-6-3-7-11-13)14(16)12-8-4-2-5-9-12/h2-11,15H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BQZJOQXSCSZQPS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 49.5 °C | CAS Common Chemistry |
| Name | (±)-Benzoin methyl ether | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.2570000000000014 | RDKit |
| 3.257 | RDKit | |
| Molar Refractivity | 66.96450000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 226.099379688 g/mol | RDKit |
| Boiling Point | 192 °C @ 1 Torr | CAS Common Chemistry |
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 = 226.27 g/mol; density = 1.210 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H14O2.
