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Molecule
3-Benzyloxybenzaldehyde
CAS: 1700-37-4 · C14H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1700-37-4
- Molecular Formula
- C14H12O2
- Molecular Mass
- 212.25 g/mol
Identifiers
CAS Registry Number
1700-37-4
SMILES
O=Cc1cccc(OCc2ccccc2)c1
InChI Key
JAICGBJIBWDEIZ-UHFFFAOYSA-N
InChI
InChI=1S/C14H12O2/c15-10-13-7-4-8-14(9-13)16-11-12-5-2-1-3-6-12/h1-10H,11H2
Names and Synonyms
- 3-Benzyloxybenzaldehyde Systematic Name
- Benzaldehyde, 3-(phenylmethoxy)- Synonym
- Benzaldehyde, m-(benzyloxy)- Synonym
- 3-(Phenylmethoxy)benzaldehyde Synonym
- m-Benzyloxybenzaldehyde Synonym
- 3-Benzyloxybenzaldehyde Synonym
- NSC 17152 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.25 g/mol | CAS Common Chemistry |
| 212.24800000000002 g/mol | RDKit | |
| 212.248 g/mol | RDKit | |
| Boiling Point | 215-218 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC=1C=CC=C(OCC=2C=CC=CC2)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O2/c15-10-13-7-4-8-14(9-13)16-11-12-5-2-1-3-6-12/h1-10H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JAICGBJIBWDEIZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 54 °C | CAS Common Chemistry |
| Name | 3-Benzyloxybenzaldehyde | 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 | 3.078100000000001 | 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 |
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.
