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1-Naphthalenecarbonitrile
CAS: 86-53-3 | C11H7N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
86-53-3
Molecular Formula:
C11H7N
Molecular Weight:
153.18399999999997 g/mol
Names and Synonyms:
1-Naphthalenecarbonitrile
NSC 60230
1-Naphthyl cyanide
1-Naphthalenenitrile
α-Cyanonaphthalene
1-Naphthylnitrile
1-Cyanonaphthalene
α-Naphthyl cyanide
α-Naphthonitrile
1-Naphthonitrile
1-Naphthalenecarbonitrile
Identifiers:
SMILES:
N#Cc1cccc2ccccc12
InChI:
InChI=1S/C11H7N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 153.18 g/mol | Legacy Database |
| cas-boiling-point | 299 °C | Legacy Database | |
| cas-canonical-smile | N#CC1=CC=CC=2C=CC=CC12 | Legacy Database | |
| cas-inchi | InChI=1S/C11H7N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H | Legacy Database | |
| cas-inchi-key | InChIKey=YJMNOKOLADGBKA-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 37.5 °C | Legacy Database | |
| cas-name | 1-Naphthalenecarbonitrile | Legacy Database | |
| LogP | 2.711480000000001 | RDKit | |
| Molecular | Molecular Weight | 153.18399999999997 g/mol | RDKit |
| Exact | Exact Molecular Weight | 153.057849224 g/mol | RDKit |
| Heavy | Heavy Atom Count | 12 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 2 count | RDKit |
| Topological | Topological Polar Surface Area | 23.79 Ų | RDKit |
| Molar | Molar Refractivity | 48.663000000000025 | RDKit |
