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1-[(4-Chlorophenyl)Thio]-2-Nitrobenzene
CAS: 6764-10-9 | C12H8ClNO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6764-10-9
Molecular Formula:
C12H8ClNO2S
Molecular Mass:
265.72 g/mol
Names and Synonyms:
1-[(4-Chlorophenyl)Thio]-2-Nitrobenzene
Benzene, 1-[(4-chlorophenyl)thio]-2-nitro-
Sulfide, p-chlorophenyl o-nitrophenyl
1-[(4-Chlorophenyl)thio]-2-nitrobenzene
2-Nitro-4′-chlorodiphenyl sulfide
NSC 633007
(4-Chlorophenyl)(2-nitrophenyl)sulfane
Identifiers:
SMILES:
O=[N+]([O-])c1ccccc1Sc1ccc(Cl)cc1
InChI:
InChI=1S/C12H8ClNO2S/c13-9-5-7-10(8-6-9)17-12-4-2-1-3-11(12)14(15)16/h1-8H
Key Properties
Melting Point
94 °C @ Solvent: Acetic acid
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 | 265.72 g/mol | CAS Common Chemistry |
| 265.72099999999995 g/mol | RDKit | |
| 264.996427176 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC=CC1SC2=CC=C(Cl)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8ClNO2S/c13-9-5-7-10(8-6-9)17-12-4-2-1-3-11(12)14(15)16/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=QDZAHNHWJFQWDL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94 °C @ Solvent: Acetic acid | CAS Common Chemistry |
| Name | 1-[(4-Chlorophenyl)thio]-2-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 4.399400000000002 | RDKit |
| Molar Refractivity | 68.67140000000003 | RDKit |
