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Molecule
2-(Benzyloxy)Benzaldehyde
CAS: 5896-17-3 · C14H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5896-17-3
- Molecular Formula
- C14H12O2
- Molecular Mass
- 212.25 g/mol
Identifiers
CAS Registry Number
5896-17-3
SMILES
O=Cc1ccccc1OCc1ccccc1
InChI Key
PBEJTRAJWCNHRS-UHFFFAOYSA-N
InChI
InChI=1S/C14H12O2/c15-10-13-8-4-5-9-14(13)16-11-12-6-2-1-3-7-12/h1-10H,11H2
Names and Synonyms
- 2-(Benzyloxy)Benzaldehyde Systematic Name
- Benzaldehyde, 2-(phenylmethoxy)- Synonym
- Benzaldehyde, o-(benzyloxy)- Synonym
- 2-(Phenylmethoxy)benzaldehyde Synonym
- o-(Benzyloxy)benzaldehyde Synonym
- 2-(Benzyloxy)benzaldehyde Synonym
- O-Benzylsalicylaldehyde Synonym
- NSC 401884 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 | |
| Canonical SMILES | O=CC=1C=CC=CC1OCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O2/c15-10-13-8-4-5-9-14(13)16-11-12-6-2-1-3-7-12/h1-10H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PBEJTRAJWCNHRS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 48-49 °C | CAS Common Chemistry |
| Name | 2-(Benzyloxy)benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.078100000000002 | RDKit |
| 3.0781 | RDKit | |
| Molar Refractivity | 62.60350000000003 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 | 176-177 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 212.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H12O2.
