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4-(Benzyloxy)Benzaldehyde
CAS: 4397-53-9 | C14H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4397-53-9
Molecular Formula:
C14H12O2
Molecular Mass:
212.25 g/mol
Names and Synonyms:
4-(Benzyloxy)Benzaldehyde
Benzaldehyde, 4-(phenylmethoxy)-
Benzaldehyde, p-(benzyloxy)-
4-(Phenylmethoxy)benzaldehyde
p-(Benzyloxy)benzaldehyde
4-(Benzyloxy)benzaldehyde
NSC 131669
NSC 28298
Identifiers:
SMILES:
O=Cc1ccc(OCc2ccccc2)cc1
InChI:
InChI=1S/C14H12O2/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-10H,11H2
Key Properties
Boiling Point
198 °C @ Press: 11 Torr
CAS Common Chemistry
Melting Point
72 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.25 g/mol | CAS Common Chemistry |
| 212.24800000000002 g/mol | RDKit | |
| 212.083729624 g/mol | RDKit | |
| Boiling Point | 198 °C @ Press: 11 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=C(OCC=2C=CC=CC2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O2/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-10H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZVTWZSXLLMNMQC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 72 °C | CAS Common Chemistry |
| Name | 4-(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 |
| Molar Refractivity | 62.60350000000003 | RDKit |
