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Molecule
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
Identifiers
CAS Registry Number
7612-98-8
SMILES
CN(C)c1ccc(N=Nc2ccc(N=C=S)cc2)cc1
InChI Key
OSWZKAVBSQAVFI-UHFFFAOYSA-N
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
Names and Synonyms
- 4-N,N-Dimethylaminoazobenzene-4′-Isothiocyanate Systematic Name
- Benzenamine, 4-[2-(4-isothiocyanatophenyl)diazenyl]-N,N-dimethyl- Synonym
- Isothiocyanic acid, p-[[p-(dimethylamino)phenyl]azo]phenyl ester Synonym
- Benzenamine, 4-[(4-isothiocyanatophenyl)azo]-N,N-dimethyl- Synonym
- Aniline, p-[(p-isothiocyanatophenyl)azo]-N,N-dimethyl- Synonym
- 4-[2-(4-Isothiocyanatophenyl)diazenyl]-N,N-dimethylbenzenamine Synonym
- 4′-Dimethylaminoazobenzene-4-isothiocyanate Synonym
- 4-Dimethylamino-4′-isothiocyanatoazobenzene Synonym
- 4-N,N-Dimethylaminoazobenzene-4′-isothiocyanate Synonym
- DABITC Synonym
- 4-Dimethylaminophenylazophenyl-4′-isothiocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.37 g/mol | CAS Common Chemistry |
| 282.372 g/mol | RDKit | |
| 282.365 g/mol | chempirical lib | |
| 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 |
| 4.9023 | RDKit | |
| Molar Refractivity | 86.07300000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 282.093917448 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 282.37 g/mol. Edit any field — others recompute live.
