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Molecule
Methyl Α-Phenylbenzeneacetate
CAS: 3469-00-9 · C15H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3469-00-9
- Molecular Formula
- C15H14O2
- Molecular Mass
- 226.27 g/mol
Identifiers
CAS Registry Number
3469-00-9
SMILES
COC(=O)C(c1ccccc1)c1ccccc1
InChI Key
AORIUCNKPVHMTN-UHFFFAOYSA-N
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
Names and Synonyms
- Methyl Α-Phenylbenzeneacetate Synonym
- Benzeneacetic acid, α-phenyl-, methyl ester Synonym
- Acetic acid, diphenyl-, methyl ester Synonym
- Methyl α-phenylbenzeneacetate Synonym
- Diphenylacetic acid, methyl ester Synonym
- Methyl diphenylacetate Synonym
- Methyl 2,2-diphenylacetate Synonym
- NSC 120416 Synonym
- NSC 27912 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 | |
| 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 |
| 2.9915 | RDKit | |
| Molar Refractivity | 66.74300000000004 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 | 136-141 °C @ 0.8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H14O2.
