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2-Benzylphenol
CAS: 28994-41-4 | C13H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28994-41-4
Molecular Formula:
C13H12O
Molecular Mass:
184.24 g/mol
Names and Synonyms:
2-Benzylphenol
Phenol, 2-(phenylmethyl)-
o-Cresol, α-phenyl-
2-(Phenylmethyl)phenol
o-Benzylphenol
(2-Hydroxydiphenyl)methane
α-Phenyl-o-cresol
Delegol T
o-Hydroxydiphenylmethane
2-Benzylphenol
Identifiers:
SMILES:
Oc1ccccc1Cc1ccccc1
InChI:
InChI=1S/C13H12O/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9,14H,10H2
Key Properties
Boiling Point
312 °C
CAS Common Chemistry
Melting Point
21 °C
CAS Common Chemistry
Density
1.11 g/cm³
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 | 184.24 g/mol | CAS Common Chemistry |
| 184.23800000000003 g/mol | RDKit | |
| 184.088815004 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.1102 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 312 °C | CAS Common Chemistry |
| Canonical SMILES | OC=1C=CC=CC1CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12O/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9,14H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CDMGNVWZXRKJNS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 21 °C | CAS Common Chemistry |
| Name | 2-Benzylphenol | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.9830000000000014 | RDKit |
| Molar Refractivity | 57.35480000000003 | RDKit |
