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4-Isothiocyanato-N,N-Dimethylbenzenamine
CAS: 2131-64-8 | C9H10N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2131-64-8
Molecular Formula:
C9H10N2S
Molecular Mass:
178.26 g/mol
Names and Synonyms:
4-Isothiocyanato-N,N-Dimethylbenzenamine
Benzenamine, 4-isothiocyanato-N,N-dimethyl-
Isothiocyanic acid, p-(dimethylamino)phenyl ester
Aniline, p-isothiocyanato-N,N-dimethyl-
4-Isothiocyanato-N,N-dimethylbenzenamine
p-Isothiocyanato-N,N-dimethylaniline
p-(Dimethylamino)phenyl isothiocyanate
4-(N,N-Dimethylamino)phenyl isothiocyanate
4-(Dimethylamino)phenyl isothiocyanate
NSC 196179
(4-Isothiocyanatophenyl)dimethylamine
Identifiers:
SMILES:
CN(C)c1ccc(N=C=S)cc1
InChI:
InChI=1S/C9H10N2S/c1-11(2)9-5-3-8(4-6-9)10-7-12/h3-6H,1-2H3
Key Properties
Melting Point
73 °C
CAS Common Chemistry
Density
1.12 g/cm³
CAS Common Chemistry
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 | 178.26 g/mol | CAS Common Chemistry |
| 178.05646932 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.12 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | S=C=NC1=CC=C(C=C1)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10N2S/c1-11(2)9-5-3-8(4-6-9)10-7-12/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HRDJPEMAGYHSJR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 73 °C | CAS Common Chemistry |
| Name | 4-Isothiocyanato-N,N-dimethylbenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 15.6 Ų | RDKit |
| LogP | 2.4869000000000003 | RDKit |
| Molar Refractivity | 55.45500000000003 | RDKit |
