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Molecule
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
Identifiers
CAS Registry Number
13826-35-2
SMILES
OCc1cccc(Oc2ccccc2)c1
InChI Key
KGANAERDZBAECK-UHFFFAOYSA-N
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
Names and Synonyms
- 3-Phenoxybenzyl Alcohol Synonym
- Benzenemethanol, 3-phenoxy- Synonym
- Benzyl alcohol, m-phenoxy- Synonym
- 3-Phenoxybenzenemethanol Synonym
- m-Phenoxybenzyl alcohol Synonym
- 3-Phenoxybenzyl alcohol Synonym
- 3-(Hydroxymethyl)diphenyl ether Synonym
- (3-Phenoxyphenyl)methanol Synonym
- m-Phenoxybenzyl alcohol Synonym
- 1-Hydroxymethyl-3-phenoxybenzene Synonym
- Phenoxybenzyl alcohol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.24 g/mol | CAS Common Chemistry |
| 200.23700000000002 g/mol | RDKit | |
| 200.237 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 |
| 2.9712 | RDKit | |
| Molar Refractivity | 58.880800000000036 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 200.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 200.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H12O2.
