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4-Isothiocyanatobenzenamine
CAS: 15191-25-0 | C7H6N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15191-25-0
Molecular Formula:
C7H6N2S
Molecular Mass:
150.21 g/mol
Names and Synonyms:
4-Isothiocyanatobenzenamine
4-Rhodananiline
Benzenamine, 4-isothiocyanato-
Isothiocyanic acid, p-aminophenyl ester
Aniline, p-isothiocyanato-
4-Isothiocyanatobenzenamine
p-Aminophenyl isothiocyanate
Identifiers:
SMILES:
Nc1ccc(N=C=S)cc1
InChI:
InChI=1S/C7H6N2S/c8-6-1-3-7(4-2-6)9-5-10/h1-4H,8H2
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 | 150.21 g/mol | CAS Common Chemistry |
| 150.20600000000002 g/mol | RDKit | |
| 150.025169192 g/mol | RDKit | |
| Canonical SMILES | S=C=NC1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2S/c8-6-1-3-7(4-2-6)9-5-10/h1-4H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SBABYCHYIKHAAW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Isothiocyanatobenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.379999999999995 Ų | RDKit |
| LogP | 2.0031 | RDKit |
| Molar Refractivity | 45.54040000000001 | RDKit |
