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Molecule
2-[(4-Chlorophenyl)Thio]Benzenamine
CAS: 37750-29-1 · C12H10ClNS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 37750-29-1
- Molecular Formula
- C12H10ClNS
- Molecular Mass
- 235.74 g/mol
Identifiers
CAS Registry Number
37750-29-1
SMILES
Nc1ccccc1Sc1ccc(Cl)cc1
InChI Key
JZLUOCTZACJYNR-UHFFFAOYSA-N
InChI
InChI=1S/C12H10ClNS/c13-9-5-7-10(8-6-9)15-12-4-2-1-3-11(12)14/h1-8H,14H2
Names and Synonyms
- 2-[(4-Chlorophenyl)Thio]Benzenamine Synonym
- Benzenamine, 2-[(4-chlorophenyl)thio]- Synonym
- Aniline, o-[(p-chlorophenyl)thio]- Synonym
- 2-[(4-Chlorophenyl)thio]benzenamine Synonym
- 2-Aminophenyl 4-chlorophenyl sulfide Synonym
- o-(p-Chlorophenylthio)aniline Synonym
- 2-[(4-Chlorophenyl)sulfanyl]aniline Synonym
- 2-(4-Chlorophenyl)sulfanylaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.74 g/mol | CAS Common Chemistry |
| 235.739 g/mol | RDKit | |
| 237.622 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(SC=2C=CC=CC2N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H10ClNS/c13-9-5-7-10(8-6-9)15-12-4-2-1-3-11(12)14/h1-8H,14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JZLUOCTZACJYNR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 32 °C @ Solvent: Ethanol, Water | CAS Common Chemistry |
| Name | 2-[(4-Chlorophenyl)thio]benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 4.073400000000002 | RDKit |
| 4.0734 | RDKit | |
| Molar Refractivity | 66.42940000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 235.022248 g/mol | RDKit |
| Boiling Point | 164-166 °C @ 0.45 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 235.74 g/mol. Edit any field — others recompute live.
