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Methyl Benzilate
CAS: 76-89-1 | C15H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
76-89-1
Molecular Formula:
C15H14O3
Molecular Mass:
242.27 g/mol
Names and Synonyms:
Methyl Benzilate
Benzeneacetic acid, α-hydroxy-α-phenyl-, methyl ester
Benzilic acid, methyl ester
Methyl benzilate
Methyl diphenylglycolate
Methyl α-phenylmandelate
Methyl 2-hydroxy-2,2-diphenylacetate
Methyl hydroxydiphenylacetate
Methyl α-hydroxydiphenylacetate
NSC 57672
NSC 624
2-Hydroxy-2,2-diphenylacetic acid methyl ester
Identifiers:
SMILES:
COC(=O)C(O)(c1ccccc1)c1ccccc1
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
Key Properties
Boiling Point
187 °C @ Press: 13 Torr
CAS Common Chemistry
Melting Point
75.8 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.27 g/mol | CAS Common Chemistry |
| 242.27400000000003 g/mol | RDKit | |
| 242.094294308 g/mol | RDKit | |
| Boiling Point | 187 °C @ Press: 13 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 67.89880000000004 | RDKit |
