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Genite
CAS: 97-16-5 | C12H8Cl2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
97-16-5
Molecular Formula:
C12H8Cl2O3S
Molecular Mass:
303.17 g/mol
Names and Synonyms:
Genite
Genite (insecticide)
Genitol 923
NSC 27323
NSC 38761
Genit
Phenol, 2,4-dichloro-, 1-benzenesulfonate
Phenol, 2,4-dichloro-, benzenesulfonate
Benzenesulfonic acid, 2,4-dichlorophenyl ester
EM 923
2,4-Dichlorophenyl benzenesulfonate
2,4-Dichlorophenyl benzenesulphonate
Genite 923
Genite
Genite EM 923
Identifiers:
SMILES:
O=S(=O)(Oc1ccc(Cl)cc1Cl)c1ccccc1
InChI:
InChI=1S/C12H8Cl2O3S/c13-9-6-7-12(11(14)8-9)17-18(15,16)10-4-2-1-3-5-10/h1-8H
Key Properties
Melting Point
45-47 °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 | 303.17 g/mol | CAS Common Chemistry |
| 303.166 g/mol | RDKit | |
| 301.957120476 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(OC1=CC=C(Cl)C=C1Cl)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8Cl2O3S/c13-9-6-7-12(11(14)8-9)17-18(15,16)10-4-2-1-3-5-10/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=OZFAFGSSMRRTDW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45-47 °C | CAS Common Chemistry |
| Name | Genite | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 3.7611000000000026 | RDKit |
| Molar Refractivity | 70.71780000000003 | RDKit |
