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Molecule
(±)-Benzoin Oxime
CAS: 441-38-3 · C14H13NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 441-38-3
- Molecular Formula
- C14H13NO2
- Molecular Mass
- 227.26 g/mol
Identifiers
CAS Registry Number
441-38-3
SMILES
ON=C(c1ccccc1)C(O)c1ccccc1
InChI Key
WAKHLWOJMHVUJC-UHFFFAOYSA-N
InChI
InChI=1S/C14H13NO2/c16-14(12-9-5-2-6-10-12)13(15-17)11-7-3-1-4-8-11/h1-10,14,16-17H
Names and Synonyms
- (±)-Benzoin Oxime Synonym
- Ethanone, 2-hydroxy-1,2-diphenyl-, oxime Synonym
- (E)-(±)-2-Hydroxy-1,2-diphenyl-ethanone oxime Synonym
- (±)-Benzoin oxime Synonym
- 2-Hydroxy-1,2-diphenylethanone oxime Synonym
- NSC 659 Synonym
- Benzoin, oxime Synonym
- α-Benzoin oxime Synonym
- (±)-anti-Benzoin oxime Synonym
- dl-Benzoin anti-oxime Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.26 g/mol | CAS Common Chemistry |
| 227.263 g/mol | RDKit | |
| Canonical SMILES | ON=C(C=1C=CC=CC1)C(O)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H13NO2/c16-14(12-9-5-2-6-10-12)13(15-17)11-7-3-1-4-8-11/h1-10,14,16-17H | CAS Common Chemistry |
| InChI Key | InChIKey=WAKHLWOJMHVUJC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 151 °C | CAS Common Chemistry |
| Name | (±)-Benzoin oxime | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.82000000000001 Ų | RDKit |
| 52.82 Ų | RDKit | |
| LogP | 2.5985000000000005 | RDKit |
| 2.5985 | RDKit | |
| Molar Refractivity | 66.16730000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 227.094628656 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.
External Resources
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MW = 227.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H13NO2.
