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Molecule
Methyl Benzilate
CAS: 76-89-1 · C15H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 76-89-1
- Molecular Formula
- C15H14O3
- Molecular Mass
- 242.27 g/mol
Identifiers
CAS Registry Number
76-89-1
SMILES
COC(=O)C(O)(c1ccccc1)c1ccccc1
InChI Key
LJFIHTFNTGQZJL-UHFFFAOYSA-N
InChI
InChI=1S/C15H14O3/c1-18-14(16)15(17,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,17H,1H3
Names and Synonyms
- Methyl Benzilate Common Name
- Benzeneacetic acid, α-hydroxy-α-phenyl-, methyl ester Synonym
- Benzilic acid, methyl ester Synonym
- Methyl benzilate Synonym
- Methyl diphenylglycolate Synonym
- Methyl α-phenylmandelate Synonym
- Methyl 2-hydroxy-2,2-diphenylacetate Synonym
- Methyl hydroxydiphenylacetate Synonym
- Methyl α-hydroxydiphenylacetate Synonym
- NSC 57672 Synonym
- NSC 624 Synonym
- 2-Hydroxy-2,2-diphenylacetic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.27 g/mol | CAS Common Chemistry |
| 242.27400000000003 g/mol | RDKit | |
| 242.274 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C(O)(C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O3/c1-18-14(16)15(17,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,17H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LJFIHTFNTGQZJL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 75.8 °C | CAS Common Chemistry |
| Name | Methyl benzilate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.0955000000000004 | RDKit |
| 2.0955 | RDKit | |
| 2.29 | chempirical lib | |
| Molar Refractivity | 67.89880000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 242.094294308 g/mol | RDKit |
| Boiling Point | 187 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
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 = 242.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H14O3.
