Back to Search
Molecule
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
Identifiers
CAS Registry Number
3785-90-8
SMILES
N#CC(C#N)=Cc1ccc(O)cc1
InChI Key
FNCOVSWSZZVFBQ-UHFFFAOYSA-N
InChI
InChI=1S/C10H6N2O/c11-6-9(7-12)5-8-1-3-10(13)4-2-8/h1-5,13H
Names and Synonyms
- 4-Hydroxybenzylidenemalononitrile Synonym
- Propanedinitrile, 2-[(4-hydroxyphenyl)methylene]- Synonym
- Propanedinitrile, [(4-hydroxyphenyl)methylene]- Synonym
- Malononitrile, (p-hydroxybenzylidene)- Synonym
- 2-[(4-Hydroxyphenyl)methylene]propanedinitrile Synonym
- 4-Hydroxybenzylidenemalononitrile Synonym
- p-Hydroxybenzylidenemalononitrile Synonym
- Tyrphostin 8 Synonym
- Tyrphostin A 8 Synonym
- [(4-Hydroxyphenyl)methylene]propanedinitrile Synonym
- NSC 1345 Synonym
- 2-[(4-Hydroxyphenyl)methylene]malononitrile Synonym
- 2-(4-Hydroxybenzylidene)malononitrile Synonym
- Tyrphostin AG 10 Synonym
- AG 10 Synonym
- 2-[(4-Hydroxyphenyl)methylidene]propanedinitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.17 g/mol | CAS Common Chemistry |
| 170.171 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 |
| 1.8228 | RDKit | |
| Molar Refractivity | 47.30980000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 170.048012812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 170.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H6N2O.
