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Dabsyl Chloride
CAS: 56512-49-3 | C14H14ClN3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56512-49-3
Molecular Formula:
C14H14ClN3O2S
Molecular Mass:
323.81 g/mol
Names and Synonyms:
Dabsyl Chloride
Benzenesulfonyl chloride, 4-[2-[4-(dimethylamino)phenyl]diazenyl]-
Benzenesulfonyl chloride, 4-[[4-(dimethylamino)phenyl]azo]-
4-[2-[4-(Dimethylamino)phenyl]diazenyl]benzenesulfonyl chloride
4-Dimethylaminoazobenzene-4′-sulfonyl chloride
Dabsyl chloride
DABS-Cl
4-[[4-(Dimethylamino)phenyl]azo]benzenesulfonyl chloride
4′-(Dimethylamino)azobenzene-4-sulfonic acid chloride
Identifiers:
SMILES:
CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)Cl)cc2)cc1
InChI:
InChI=1S/C14H14ClN3O2S/c1-18(2)13-7-3-11(4-8-13)16-17-12-5-9-14(10-6-12)21(15,19)20/h3-10H,1-2H3
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 | 323.81 g/mol | CAS Common Chemistry |
| 323.805 g/mol | RDKit | |
| 323.049525368 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(Cl)C1=CC=C(N=NC2=CC=C(C=C2)N(C)C)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H14ClN3O2S/c1-18(2)13-7-3-11(4-8-13)16-17-12-5-9-14(10-6-12)21(15,19)20/h3-10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VTVWTPGLLAELLI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dabsyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 62.1 Ų | RDKit |
| LogP | 4.095500000000003 | RDKit |
| Molar Refractivity | 84.42580000000004 | RDKit |
