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Molecule
Ethanone, 1,2-Diphenyl-, Oxime
CAS: 952-06-7 · C14H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 952-06-7
- Molecular Formula
- C14H13NO
- Molecular Mass
- 211.26 g/mol
Identifiers
CAS Registry Number
952-06-7
SMILES
ON=C(Cc1ccccc1)c1ccccc1
InChI Key
PWCUVRROUAKTLL-UHFFFAOYSA-N
InChI
InChI=1S/C14H13NO/c16-15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10,16H,11H2
Names and Synonyms
- Ethanone, 1,2-Diphenyl-, Oxime Systematic Name
- Ethanone, 1,2-diphenyl-, oxime Synonym
- Acetophenone, 2-phenyl-, oxime Synonym
- Benzyl phenyl ketoxime Synonym
- Benzyl phenyl ketone oxime Synonym
- 2-Phenylacetophenone oxime Synonym
- 1,2-Diphenylethanone oxime Synonym
- NSC 135001 Synonym
- NSC 36666 Synonym
- 1,2-Diphenyl-1-ethanoneoxime Synonym
- 1,2-Diphenyl-1-ethanone oxime Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.26 g/mol | CAS Common Chemistry |
| 211.264 g/mol | RDKit | |
| Canonical SMILES | ON=C(C=1C=CC=CC1)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H13NO/c16-15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10,16H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PWCUVRROUAKTLL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98 °C | CAS Common Chemistry |
| Name | Ethanone, 1,2-diphenyl-, oxime | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 3.1076000000000015 | RDKit |
| 3.1076 | RDKit | |
| Molar Refractivity | 64.91150000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 211.099714036 g/mol | RDKit |
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.
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MW = 211.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H13NO.
