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2-[(Methoxy)(4-Phenoxyphenyl)Methylene]Malononitrile
CAS: 330792-69-3 | C17H12N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
330792-69-3
Molecular Formula:
C17H12N2O2
Molecular Mass:
276.30 g/mol
Names and Synonyms:
2-[(Methoxy)(4-Phenoxyphenyl)Methylene]Malononitrile
Propanedinitrile, 2-[methoxy(4-phenoxyphenyl)methylene]-
Propanedinitrile, [methoxy(4-phenoxyphenyl)methylene]-
2-[Methoxy(4-phenoxyphenyl)methylene]propanedinitrile
1,1-Dicyano-2-methoxy-2-(4-phenoxyphenyl)ethene
2-[(Methoxy)(4-phenoxyphenyl)methylene]malononitrile
2-[Methoxy(4-phenoxyphenyl)methylene]Propanedinitrile
2-[Methoxy-(4-phenoxyphenyl)methylidene]propanedinitrile
Identifiers:
SMILES:
COC(=C(C#N)C#N)c1ccc(Oc2ccccc2)cc1
InChI:
InChI=1S/C17H12N2O2/c1-20-17(14(11-18)12-19)13-7-9-16(10-8-13)21-15-5-3-2-4-6-15/h2-10H,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 276.30 g/mol | CAS Common Chemistry |
| 276.295 g/mol | RDKit | |
| 276.089877624 g/mol | RDKit | |
| Canonical SMILES | N#CC(C#N)=C(OC)C1=CC=C(OC=2C=CC=CC2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C17H12N2O2/c1-20-17(14(11-18)12-19)13-7-9-16(10-8-13)21-15-5-3-2-4-6-15/h2-10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IRVRZQLHMPWLLY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[(Methoxy)(4-phenoxyphenyl)methylene]malononitrile | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 66.03999999999999 Ų | RDKit |
| LogP | 3.883560000000003 | RDKit |
| Molar Refractivity | 78.11300000000004 | RDKit |
