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Molecule
2-Phenoxybenzaldehyde
CAS: 19434-34-5 · C13H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 19434-34-5
- Molecular Formula
- C13H10O2
- Molecular Mass
- 198.22 g/mol
Identifiers
CAS Registry Number
19434-34-5
SMILES
O=Cc1ccccc1Oc1ccccc1
InChI Key
IMPIIVKYTNMBCD-UHFFFAOYSA-N
InChI
InChI=1S/C13H10O2/c14-10-11-6-4-5-9-13(11)15-12-7-2-1-3-8-12/h1-10H
Names and Synonyms
- 2-Phenoxybenzaldehyde Systematic Name
- Benzaldehyde, 2-phenoxy- Synonym
- Benzaldehyde, o-phenoxy- Synonym
- 2-Phenoxybenzaldehyde Synonym
- o-Phenoxybenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.22 g/mol | CAS Common Chemistry |
| 198.221 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=CC=CC1OC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H10O2/c14-10-11-6-4-5-9-13(11)15-12-7-2-1-3-8-12/h1-10H | CAS Common Chemistry |
| InChI Key | InChIKey=IMPIIVKYTNMBCD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Phenoxybenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.291400000000002 | RDKit |
| 3.2914 | RDKit | |
| Molar Refractivity | 58.34550000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 198.06807956 g/mol | RDKit |
| Boiling Point | 150-153 °C @ 1 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 = 198.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H10O2.
