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4-Hydroxybenzylidenemalononitrile
CAS: 3785-90-8 | C10H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3785-90-8
Molecular Formula:
C10H6N2O
Molecular Mass:
170.17 g/mol
Names and Synonyms:
4-Hydroxybenzylidenemalononitrile
Propanedinitrile, 2-[(4-hydroxyphenyl)methylene]-
Propanedinitrile, [(4-hydroxyphenyl)methylene]-
Malononitrile, (p-hydroxybenzylidene)-
2-[(4-Hydroxyphenyl)methylene]propanedinitrile
4-Hydroxybenzylidenemalononitrile
p-Hydroxybenzylidenemalononitrile
Tyrphostin 8
Tyrphostin A 8
[(4-Hydroxyphenyl)methylene]propanedinitrile
NSC 1345
2-[(4-Hydroxyphenyl)methylene]malononitrile
2-(4-Hydroxybenzylidene)malononitrile
Tyrphostin AG 10
AG 10
2-[(4-Hydroxyphenyl)methylidene]propanedinitrile
Identifiers:
SMILES:
N#CC(C#N)=Cc1ccc(O)cc1
InChI:
InChI=1S/C10H6N2O/c11-6-9(7-12)5-8-1-3-10(13)4-2-8/h1-5,13H
Key Properties
Melting Point
196 °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 | 170.17 g/mol | CAS Common Chemistry |
| 170.171 g/mol | RDKit | |
| 170.048012812 g/mol | RDKit | |
| Canonical SMILES | N#CC(C#N)=CC1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H6N2O/c11-6-9(7-12)5-8-1-3-10(13)4-2-8/h1-5,13H | CAS Common Chemistry |
| InChI Key | InChIKey=FNCOVSWSZZVFBQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 196 °C | CAS Common Chemistry |
| Name | 4-Hydroxybenzylidenemalononitrile | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 67.81 Ų | RDKit |
| LogP | 1.82276 | RDKit |
| Molar Refractivity | 47.30980000000002 | RDKit |
