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4-N,N-Dimethylaminoazobenzene-4′-Isothiocyanate
CAS: 7612-98-8 | C15H14N4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7612-98-8
Molecular Formula:
C15H14N4S
Molecular Mass:
282.37 g/mol
Names and Synonyms:
4-N,N-Dimethylaminoazobenzene-4′-Isothiocyanate
Benzenamine, 4-[2-(4-isothiocyanatophenyl)diazenyl]-N,N-dimethyl-
Isothiocyanic acid, p-[[p-(dimethylamino)phenyl]azo]phenyl ester
Benzenamine, 4-[(4-isothiocyanatophenyl)azo]-N,N-dimethyl-
Aniline, p-[(p-isothiocyanatophenyl)azo]-N,N-dimethyl-
4-[2-(4-Isothiocyanatophenyl)diazenyl]-N,N-dimethylbenzenamine
4′-Dimethylaminoazobenzene-4-isothiocyanate
4-Dimethylamino-4′-isothiocyanatoazobenzene
4-N,N-Dimethylaminoazobenzene-4′-isothiocyanate
DABITC
4-Dimethylaminophenylazophenyl-4′-isothiocyanate
Identifiers:
SMILES:
CN(C)c1ccc(N=Nc2ccc(N=C=S)cc2)cc1
InChI:
InChI=1S/C15H14N4S/c1-19(2)15-9-7-14(8-10-15)18-17-13-5-3-12(4-6-13)16-11-20/h3-10H,1-2H3
Key Properties
Melting Point
220 °C
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 | 282.37 g/mol | CAS Common Chemistry |
| 282.372 g/mol | RDKit | |
| 282.093917448 g/mol | RDKit | |
| Canonical SMILES | S=C=NC1=CC=C(N=NC2=CC=C(C=C2)N(C)C)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H14N4S/c1-19(2)15-9-7-14(8-10-15)18-17-13-5-3-12(4-6-13)16-11-20/h3-10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OSWZKAVBSQAVFI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 220 °C | CAS Common Chemistry |
| Name | 4-N,N-Dimethylaminoazobenzene-4′-isothiocyanate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 40.32 Ų | RDKit |
| LogP | 4.902300000000003 | RDKit |
| Molar Refractivity | 86.07300000000002 | RDKit |
