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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
Names and Synonyms:
6-(1,1-Dimethylethyl)-2,3-Naphthalenedicarbonitrile
2,3-Naphthalenedicarbonitrile, 6-(1,1-dimethylethyl)-
2,3-Naphthalenedicarbonitrile, 6-tert-butyl-
6-(1,1-Dimethylethyl)-2,3-naphthalenedicarbonitrile
6-tert-Butyl-2,3-dicyanonaphthalene
2,3-Dicyano-6-tert-butylnaphthalene
6-tert-Butyl-2,3-naphthalodinitrile
6-tert-Butylnaphthalene-2,3-dicarbonitrile
6-tert-Butyl-2,3-naphthalenedicarbonitrile
Identifiers:
SMILES:
CC(C)(C)c1ccc2cc(C#N)c(C#N)cc2c1
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
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 | 234.30 g/mol | CAS Common Chemistry |
| 234.30199999999996 g/mol | RDKit | |
| 234.115698448 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 |
| Molar Refractivity | 72.07800000000003 | RDKit |
