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Molecule
3-Phenoxybenzaldehyde
CAS: 39515-51-0 · C13H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 39515-51-0
- Molecular Formula
- C13H10O2
- Molecular Mass
- 198.22 g/mol
Identifiers
CAS Registry Number
39515-51-0
SMILES
O=Cc1cccc(Oc2ccccc2)c1
InChI Key
MRLGCTNJRREZHZ-UHFFFAOYSA-N
InChI
InChI=1S/C13H10O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-10H
Names and Synonyms
- 3-Phenoxybenzaldehyde Synonym
- Benzaldehyde, 3-phenoxy- Synonym
- 3-Phenoxybenzaldehyde Synonym
- m-Phenoxybenzaldehyde Synonym
- m-(Phenyloxy)benzaldehyde Synonym
- m-Phenoxybenzaldehyde Synonym
- 5-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 | |
| Boiling Point | 140 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC=1C=CC=C(OC=2C=CC=CC2)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H10O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-10H | CAS Common Chemistry |
| InChI Key | InChIKey=MRLGCTNJRREZHZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 153 °C | CAS Common Chemistry |
| Name | 3-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 | 3.291400000000001 | RDKit |
| 3.2914 | RDKit | |
| Molar Refractivity | 58.34550000000003 cm³/mol | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Exact Mass | 198.06807956 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 = 198.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H10O2.
