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Molecule
(±)-Benzoin
CAS: 579-44-2 · C14H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 579-44-2
- Molecular Formula
- C14H12O2
- Molecular Mass
- 212.25 g/mol
Identifiers
CAS Registry Number
579-44-2
SMILES
O=C(c1ccccc1)C(O)c1ccccc1
InChI Key
ISAOCJYIOMOJEB-UHFFFAOYSA-N
InChI
InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H
Names and Synonyms
- (±)-Benzoin Common Name
- (±)-2-Hydroxy-2-phenylacetophenone Synonym
- Ethanone, 2-hydroxy-1,2-diphenyl- Synonym
- Benzoin Synonym
- 2-Hydroxy-1,2-diphenylethanone Synonym
- Benzoylphenylcarbinol Synonym
- α-Hydroxy-α-phenylacetophenone Synonym
- 2-Hydroxy-2-phenylacetophenone Synonym
- α-Hydroxybenzyl phenyl ketone Synonym
- 2-Hydroxy-1,2-diphenyl-1-ethanone Synonym
- Wy 42956 Synonym
- Desyl alcohol Synonym
- 1,2-Diphenyl-1-hydroxy-2-ethanone Synonym
- dl-Benzoin Synonym
- (±)-Benzoin Synonym
- DL-Benzoin Synonym
- (±)-2-Hydroxy-1,2-diphenylethanone Synonym
- (RS)-Benzoin Synonym
- Nisso Cure MB Synonym
- NSC 8082 Synonym
- 1,2-Diphenyl-2-hydroxyethanone Synonym
- 1,2-Diphenyl-2-oxoethanol Synonym
- α-Benzoylbenzenemethanol Synonym
- S 19 Synonym
- S 19 (benzoin) Synonym
- Esacure EB 3 Synonym
- 2-Hydroxy-1-phenyl-2-phenylethanone Synonym
- Seikuol Z Synonym
- 2-Hydroxyl-1,2-phenylethanone Synonym
- 2-Phenyl-2-hydroxyacetophenone Synonym
- F 297 Synonym
- Jiqi GK 19 Synonym
- GK 19 Synonym
- L 307 Synonym
- LC Benzoin Synonym
- AW 63 Synonym
- AHA 4100 Synonym
- ZR-A 401 Synonym
- KV 203 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.25 g/mol | CAS Common Chemistry |
| 212.248 g/mol | RDKit | |
| Density | 1.31 g/cm³ | CAS Common Chemistry |
| 1.310 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C(O)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H | CAS Common Chemistry |
| InChI Key | InChIKey=ISAOCJYIOMOJEB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 137 °C | CAS Common Chemistry |
| Name | (±)-Benzoin | 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 | 37.3 Ų | RDKit |
| LogP | 2.602900000000001 | RDKit |
| 2.6029 | RDKit | |
| Molar Refractivity | 62.17430000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 212.083729624 g/mol | RDKit |
| Boiling Point | 344 °C @ 760.0 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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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Quick conversion
MW = 212.25 g/mol; density = 1.310 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H12O2.
