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6-(1,1-Dimethylethyl)-2,3-Naphthalenedicarbonitrile
CAS: 32703-82-5 | C16H14N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 32703-82-5
- Molecular Formula
- C16H14N2
- Molecular Mass
- 234.30 g/mol
Identifiers
CAS Registry Number
32703-82-5
SMILES
CC(C)(C)c1ccc2cc(C#N)c(C#N)cc2c1
InChI Key
MKILROQBJOOZKC-UHFFFAOYSA-N
InChI
InChI=1S/C16H14N2/c1-16(2,3)15-5-4-11-6-13(9-17)14(10-18)7-12(11)8-15/h4-8H,1-3H3
Names and Synonyms
- 6-(1,1-Dimethylethyl)-2,3-Naphthalenedicarbonitrile Systematic Name
- 2,3-Naphthalenedicarbonitrile, 6-(1,1-dimethylethyl)- Synonym
- 2,3-Naphthalenedicarbonitrile, 6-tert-butyl- Synonym
- 6-(1,1-Dimethylethyl)-2,3-naphthalenedicarbonitrile Synonym
- 6-tert-Butyl-2,3-dicyanonaphthalene Synonym
- 2,3-Dicyano-6-tert-butylnaphthalene Synonym
- 6-tert-Butyl-2,3-naphthalodinitrile Synonym
- 6-tert-Butylnaphthalene-2,3-dicarbonitrile Synonym
- 6-tert-Butyl-2,3-naphthalenedicarbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.30 g/mol | CAS Common Chemistry |
| 234.30199999999996 g/mol | RDKit | |
| 234.302 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC2=CC=C(C=C2C=C1C#N)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H14N2/c1-16(2,3)15-5-4-11-6-13(9-17)14(10-18)7-12(11)8-15/h4-8H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MKILROQBJOOZKC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-(1,1-Dimethylethyl)-2,3-naphthalenedicarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 47.58 Ų | RDKit |
| LogP | 3.8806600000000024 | RDKit |
| 3.8807 | RDKit | |
| Molar Refractivity | 72.07800000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 234.115698448 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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20
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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.
