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4-(Triphenylmethyl)Phenol
CAS: 978-86-9 | C25H20O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
978-86-9
Molecular Formula:
C25H20O
Molecular Mass:
336.43 g/mol
Names and Synonyms:
4-(Triphenylmethyl)Phenol
Phenol, 4-(triphenylmethyl)-
p-Cresol, α,α,α-triphenyl-
4-(Triphenylmethyl)phenol
4-Tritylphenol
p-Tritylphenol
NSC 39742
NSC 56593
Identifiers:
SMILES:
Oc1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChI:
InChI=1S/C25H20O/c26-24-18-16-23(17-19-24)25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-19,26H
Key Properties
Melting Point
282 °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 | 336.43 g/mol | CAS Common Chemistry |
| 336.434 g/mol | RDKit | |
| 336.15141526 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=C1)C(C=2C=CC=CC2)(C=3C=CC=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C25H20O/c26-24-18-16-23(17-19-24)25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-19,26H | CAS Common Chemistry |
| InChI Key | InChIKey=NIPKXTKKYSKEON-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 282 °C | CAS Common Chemistry |
| Name | 4-(Triphenylmethyl)phenol | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 5.774900000000005 | RDKit |
| Molar Refractivity | 106.41680000000001 | RDKit |
