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Molecule
1-[(4-Chlorophenyl)Thio]-2-Nitrobenzene
CAS: 6764-10-9 · C12H8ClNO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6764-10-9
- Molecular Formula
- C12H8ClNO2S
- Molecular Mass
- 265.72 g/mol
Identifiers
CAS Registry Number
6764-10-9
SMILES
O=[N+]([O-])c1ccccc1Sc1ccc(Cl)cc1
InChI Key
QDZAHNHWJFQWDL-UHFFFAOYSA-N
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
Names and Synonyms
- 1-[(4-Chlorophenyl)Thio]-2-Nitrobenzene Synonym
- Benzene, 1-[(4-chlorophenyl)thio]-2-nitro- Synonym
- Sulfide, p-chlorophenyl o-nitrophenyl Synonym
- 1-[(4-Chlorophenyl)thio]-2-nitrobenzene Synonym
- 2-Nitro-4′-chlorodiphenyl sulfide Synonym
- NSC 633007 Synonym
- (4-Chlorophenyl)(2-nitrophenyl)sulfane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 265.72 g/mol | CAS Common Chemistry |
| 265.72099999999995 g/mol | RDKit | |
| 265.721 g/mol | RDKit | |
| 267.604 g/mol | chempirical lib | |
| 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 |
| 4.3994 | RDKit | |
| Molar Refractivity | 68.67140000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 264.996427176 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 265.72 g/mol. Edit any field — others recompute live.
