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4-Benzylphenol
CAS: 101-53-1 | C13H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
101-53-1
Molecular Formula:
C13H12O
Molecular Mass:
184.24 g/mol
Names and Synonyms:
4-Benzylphenol
Phenol, 4-(phenylmethyl)-
p-Cresol, α-phenyl-
4-(Phenylmethyl)phenol
p-Benzylphenol
4-Hydroxyditane
α-Phenyl-p-cresol
4-Benzylphenol
Fesiasept
p-Hydroxydiphenyl methane
4-Hydroxydiphenylmethane
AI 3-1932
NSC 8078
1-Hydroxy-4-(phenylmethyl)benzene
Identifiers:
SMILES:
Oc1ccc(Cc2ccccc2)cc1
InChI:
InChI=1S/C13H12O/c14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9,14H,10H2
Key Properties
Boiling Point
322 °C
CAS Common Chemistry
Melting Point
84 °C
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 | |
| Boiling Point | 322 °C | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12O/c14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9,14H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HJSPWKGEPDZNLK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84 °C | CAS Common Chemistry |
| Name | 4-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 | 2.9830000000000005 | RDKit |
| Molar Refractivity | 57.35480000000003 | RDKit |
