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Molecule
Bis(4-Cyanophenyl)Methanol
CAS: 134521-16-7 · C15H10N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 134521-16-7
- Molecular Formula
- C15H10N2O
- Molecular Mass
- 234.26 g/mol
Identifiers
CAS Registry Number
134521-16-7
SMILES
N#Cc1ccc(C(O)c2ccc(C#N)cc2)cc1
InChI Key
JNJWXPZHWUOYRZ-UHFFFAOYSA-N
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
Names and Synonyms
- Bis(4-Cyanophenyl)Methanol Synonym
- Benzonitrile, 4,4′-(hydroxymethylene)bis- Synonym
- 4,4′-(Hydroxymethylene)bis[benzonitrile] Synonym
- CGP 44645 Synonym
- Bis(4-cyanophenyl)methanol Synonym
- Bis(p-cyanophenyl)methanol Synonym
- 4,4′-Methanolbisbenzonitrile Synonym
- 4-[(4-Cyanophenyl)(hydroxy)methyl]benzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.26 g/mol | CAS Common Chemistry |
| 234.258 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 |
| 2.5117 | RDKit | |
| Molar Refractivity | 66.37580000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 234.07931294 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 234.26 g/mol. Edit any field — others recompute live.
