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Methyl Α-Phenylbenzeneacetate
CAS: 3469-00-9 | C15H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3469-00-9
Molecular Formula:
C15H14O2
Molecular Mass:
226.27 g/mol
Names and Synonyms:
Methyl Α-Phenylbenzeneacetate
Benzeneacetic acid, α-phenyl-, methyl ester
Acetic acid, diphenyl-, methyl ester
Methyl α-phenylbenzeneacetate
Diphenylacetic acid, methyl ester
Methyl diphenylacetate
Methyl 2,2-diphenylacetate
NSC 120416
NSC 27912
Identifiers:
SMILES:
COC(=O)C(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C15H14O2/c1-17-15(16)14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,14H,1H3
Key Properties
Boiling Point
136-141 °C @ Press: 0.8 Torr
CAS Common Chemistry
Melting Point
39-43 °C @ Solvent: Ligroine
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 | 226.27 g/mol | CAS Common Chemistry |
| 226.275 g/mol | RDKit | |
| 226.099379688 g/mol | RDKit | |
| Boiling Point | 136-141 °C @ Press: 0.8 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C(C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O2/c1-17-15(16)14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,14H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AORIUCNKPVHMTN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 39-43 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | Methyl α-phenylbenzeneacetate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.991500000000001 | RDKit |
| Molar Refractivity | 66.74300000000004 | RDKit |
