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3-Phenoxybenzyl Alcohol
CAS: 13826-35-2 | C13H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13826-35-2
Molecular Formula:
C13H12O2
Molecular Mass:
200.24 g/mol
Names and Synonyms:
3-Phenoxybenzyl Alcohol
Benzenemethanol, 3-phenoxy-
Benzyl alcohol, m-phenoxy-
3-Phenoxybenzenemethanol
m-Phenoxybenzyl alcohol
3-Phenoxybenzyl alcohol
3-(Hydroxymethyl)diphenyl ether
(3-Phenoxyphenyl)methanol
m-Phenoxybenzyl alcohol
1-Hydroxymethyl-3-phenoxybenzene
Phenoxybenzyl alcohol
Identifiers:
SMILES:
OCc1cccc(Oc2ccccc2)c1
InChI:
InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2
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 | 200.24 g/mol | CAS Common Chemistry |
| 200.23700000000002 g/mol | RDKit | |
| 200.083729624 g/mol | RDKit | |
| Canonical SMILES | OCC=1C=CC=C(OC=2C=CC=CC2)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KGANAERDZBAECK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Phenoxybenzyl alcohol | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 2.9712000000000005 | RDKit |
| Molar Refractivity | 58.880800000000036 | RDKit |
