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Molecule
Sf-6847
CAS: 10537-47-0 · C18H22N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10537-47-0
- Molecular Formula
- C18H22N2O
- Molecular Mass
- 282.39 g/mol
Identifiers
CAS Registry Number
10537-47-0
SMILES
CC(C)(C)c1cc(C=C(C#N)C#N)cc(C(C)(C)C)c1O
InChI Key
MZOPWQKISXCCTP-UHFFFAOYSA-N
InChI
InChI=1S/C18H22N2O/c1-17(2,3)14-8-12(7-13(10-19)11-20)9-15(16(14)21)18(4,5)6/h7-9,21H,1-6H3
Names and Synonyms
- Sf-6847 Synonym
- Propanedinitrile, 2-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methylene]- Synonym
- Malononitrile, (3,5-di-tert-butyl-4-hydroxybenzylidene)- Synonym
- Propanedinitrile, [[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methylene]- Synonym
- 2-[[3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl]methylene]propanedinitrile Synonym
- 3,5-di-tert-Butyl-4-hydroxybenzylidenemalononitrile Synonym
- 2,6-Di-tert-butyl-4-(2,2-dicyanovinyl)phenol Synonym
- 3,5-di-tert-Butyl-4-hydroxybenzylidenemalonitrile Synonym
- Malonoben Synonym
- SF 6847 Synonym
- GCP 5126 Synonym
- RG 50872 Synonym
- AG 17 Synonym
- Tyrphostin AG 17 Synonym
- NSC 242557 Synonym
- Tyrphostin 9 Synonym
- Tyrphostin A 9 Synonym
- 2-(3,5-Di-tert-butyl-4-hydroxybenzylidene)malononitrile Synonym
- 2-(3,5-Di-tert-butyl-4-hydroxy-benzylidene)-malononitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.39 g/mol | CAS Common Chemistry |
| 282.387 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/SF-6847 | CAS Common Chemistry |
| Canonical SMILES | N#CC(C#N)=CC=1C=C(C(O)=C(C1)C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H22N2O/c1-17(2,3)14-8-12(7-13(10-19)11-20)9-15(16(14)21)18(4,5)6/h7-9,21H,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MZOPWQKISXCCTP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 141-143 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Tyrphostin 9 | CAS Common Chemistry |
| SF-6847 | CAS Common Chemistry | |
| Heavy Atom Count | 21 | 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 | 4.417760000000005 | RDKit |
| 4.4178 | RDKit | |
| Molar Refractivity | 84.70980000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 282.17321332399996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 282.39 g/mol. Edit any field — others recompute live.
