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Molecule
Benzenamine, 2-(Phenylthio)-, Hydrochloride (1:1)
CAS: 6764-13-2 · C12H12ClNS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6764-13-2
- Molecular Formula
- C12H12ClNS
- Molecular Mass
- 237.75 g/mol
Identifiers
CAS Registry Number
6764-13-2
SMILES
Cl.Nc1ccccc1Sc1ccccc1
InChI Key
XCFXJRCTEOTOJD-UHFFFAOYSA-N
InChI
InChI=1S/C12H11NS.ClH/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;/h1-9H,13H2;1H
Names and Synonyms
- Benzenamine, 2-(Phenylthio)-, Hydrochloride (1:1) Synonym
- Benzenamine, 2-(phenylthio)-, hydrochloride (1:1) Synonym
- Aniline, o-(phenylthio)-, hydrochloride Synonym
- Benzenamine, 2-(phenylthio)-, hydrochloride Synonym
- NSC 633006 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 237.75 g/mol | CAS Common Chemistry |
| 237.755 g/mol | RDKit | |
| 239.638 g/mol | chempirical lib | |
| Canonical SMILES | Cl.S(C=1C=CC=CC1)C=2C=CC=CC2N | CAS Common Chemistry |
| InChI | InChI=1S/C12H11NS.ClH/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;/h1-9H,13H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=XCFXJRCTEOTOJD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 36 °C | CAS Common Chemistry |
| Name | Benzenamine, 2-(phenylthio)-, hydrochloride (1:1) | 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 | 3.841800000000002 | RDKit |
| 3.8418 | RDKit | |
| Molar Refractivity | 68.66740000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 237.037898064 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 237.75 g/mol. Edit any field — others recompute live.
