Back to Search
Molecule
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
Identifiers
CAS Registry Number
29711-79-3
SMILES
CN(C)c1ccc(N=C=S)c2ccccc12
InChI Key
SMZHGTXTWIAKGS-UHFFFAOYSA-N
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
Names and Synonyms
- 4-Isothiocyanato-N,N-Dimethyl-1-Naphthalenamine Synonym
- 1-Naphthalenamine, 4-isothiocyanato-N,N-dimethyl- Synonym
- Isothiocyanic acid, 4-(dimethylamino)-1-naphthyl ester Synonym
- 4-Isothiocyanato-N,N-dimethyl-1-naphthalenamine Synonym
- 4-(Dimethylamino)-1-naphthyl isothiocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.32 g/mol | CAS Common Chemistry |
| 228.313 g/mol | chempirical lib | |
| 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 |
| 3.6401 | RDKit | |
| Molar Refractivity | 72.96100000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1538 | RDKit |
| 0.15 | chempirical lib | |
| Exact Mass | 228.072119384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 228.32 g/mol. Edit any field — others recompute live.
