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Bis(4-Cyanophenyl)Methanol
CAS: 134521-16-7 | C15H10N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
134521-16-7
Molecular Formula:
C15H10N2O
Molecular Mass:
234.26 g/mol
Names and Synonyms:
Bis(4-Cyanophenyl)Methanol
Benzonitrile, 4,4′-(hydroxymethylene)bis-
4,4′-(Hydroxymethylene)bis[benzonitrile]
CGP 44645
Bis(4-cyanophenyl)methanol
Bis(p-cyanophenyl)methanol
4,4′-Methanolbisbenzonitrile
4-[(4-Cyanophenyl)(hydroxy)methyl]benzonitrile
Identifiers:
SMILES:
N#Cc1ccc(C(O)c2ccc(C#N)cc2)cc1
InChI:
InChI=1S/C15H10N2O/c16-9-11-1-5-13(6-2-11)15(18)14-7-3-12(10-17)4-8-14/h1-8,15,18H
Key Properties
Melting Point
158-159 °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 | 234.26 g/mol | CAS Common Chemistry |
| 234.258 g/mol | RDKit | |
| 234.07931294 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C=C1)C(O)C2=CC=C(C#N)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H10N2O/c16-9-11-1-5-13(6-2-11)15(18)14-7-3-12(10-17)4-8-14/h1-8,15,18H | CAS Common Chemistry |
| InChI Key | InChIKey=JNJWXPZHWUOYRZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158-159 °C | CAS Common Chemistry |
| Name | Bis(4-cyanophenyl)methanol | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 67.81 Ų | RDKit |
| LogP | 2.51166 | RDKit |
| Molar Refractivity | 66.37580000000003 | RDKit |
