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Molecule
Dansyl Chloride
CAS: 605-65-2 · C12H12ClNO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 605-65-2
- Molecular Formula
- C12H12ClNO2S
- Molecular Mass
- 269.75 g/mol
Identifiers
CAS Registry Number
605-65-2
SMILES
CN(C)c1cccc2c(S(=O)(=O)Cl)cccc12
InChI Key
XPDXVDYUQZHFPV-UHFFFAOYSA-N
InChI
InChI=1S/C12H12ClNO2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3
Names and Synonyms
- Dansyl Chloride Synonym
- 1-Naphthalenesulfonyl chloride, 5-(dimethylamino)- Synonym
- 5-(Dimethylamino)-1-naphthalenesulfonyl chloride Synonym
- Dansyl chloride Synonym
- 1-(Dimethylamino)-5-naphthalenesulfonyl chloride Synonym
- DNS chloride Synonym
- 5-(N,N-Dimethylamino)-1-naphthalenesulfonyl chloride Synonym
- DNS-Cl Synonym
- NSC 83616 Synonym
- 8-Dimethylamino-1-naphthalenesulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 269.75 g/mol | CAS Common Chemistry |
| 269.753 g/mol | RDKit | |
| 269.743 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dansyl_chloride | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(Cl)C1=CC=CC=2C1=CC=CC2N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H12ClNO2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XPDXVDYUQZHFPV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70 °C | CAS Common Chemistry |
| Name | Dansyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.38 Ų | RDKit |
| LogP | 2.8333000000000013 | RDKit |
| 2.8333 | RDKit | |
| 2.88 | chempirical lib | |
| Molar Refractivity | 71.31380000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 269.027727304 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
External Resources
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MW = 269.75 g/mol. Edit any field — others recompute live.
