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4-Isothiocyanato-N,N-Dimethyl-1-Naphthalenamine
CAS: 29711-79-3 | C13H12N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29711-79-3
Molecular Formula:
C13H12N2S
Molecular Mass:
228.32 g/mol
Names and Synonyms:
4-Isothiocyanato-N,N-Dimethyl-1-Naphthalenamine
1-Naphthalenamine, 4-isothiocyanato-N,N-dimethyl-
Isothiocyanic acid, 4-(dimethylamino)-1-naphthyl ester
4-Isothiocyanato-N,N-dimethyl-1-naphthalenamine
4-(Dimethylamino)-1-naphthyl isothiocyanate
Identifiers:
SMILES:
CN(C)c1ccc(N=C=S)c2ccccc12
InChI:
InChI=1S/C13H12N2S/c1-15(2)13-8-7-12(14-9-16)10-5-3-4-6-11(10)13/h3-8H,1-2H3
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 | 228.32 g/mol | CAS Common Chemistry |
| 228.072119384 g/mol | RDKit | |
| Canonical SMILES | S=C=NC1=CC=C(C=2C=CC=CC12)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H12N2S/c1-15(2)13-8-7-12(14-9-16)10-5-3-4-6-11(10)13/h3-8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SMZHGTXTWIAKGS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Isothiocyanato-N,N-dimethyl-1-naphthalenamine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 15.6 Ų | RDKit |
| LogP | 3.640100000000002 | RDKit |
| Molar Refractivity | 72.96100000000004 | RDKit |
