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Molecule
Benzenethiol, 2-Amino-4-(Trifluoromethyl)-, Hydrochloride (1:1)
CAS: 4274-38-8 · C7H7ClF3NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4274-38-8
- Molecular Formula
- C7H7ClF3NS
- Molecular Mass
- 229.65 g/mol
Identifiers
CAS Registry Number
4274-38-8
SMILES
Cl.Nc1cc(C(F)(F)F)ccc1S
InChI Key
FIAGYDIJZOWVAB-UHFFFAOYSA-N
InChI
InChI=1S/C7H6F3NS.ClH/c8-7(9,10)4-1-2-6(12)5(11)3-4;/h1-3,12H,11H2;1H
Names and Synonyms
- Benzenethiol, 2-Amino-4-(Trifluoromethyl)-, Hydrochloride (1:1) Synonym
- Benzenethiol, 2-amino-4-(trifluoromethyl)-, hydrochloride (1:1) Synonym
- p-Toluenethiol, 2-amino-α,α,α-trifluoro-, hydrochloride Synonym
- Benzenethiol, 2-amino-4-(trifluoromethyl)-, hydrochloride Synonym
- 3-Amino-4-mercaptobenzotrifluoride hydrochloride Synonym
- 4-Trifluoromethyl-2-aminothiophenol hydrochloride Synonym
- 2-Amino-4-(trifluoromethyl)benzenethiol hydrochloride Synonym
- 2-Amino-4-(trifluoromethyl)benzene-1-thiol hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.65 g/mol | CAS Common Chemistry |
| 229.654 g/mol | RDKit | |
| 229.644 g/mol | chempirical lib | |
| Canonical SMILES | Cl.FC(F)(F)C1=CC=C(S)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6F3NS.ClH/c8-7(9,10)4-1-2-6(12)5(11)3-4;/h1-3,12H,11H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=FIAGYDIJZOWVAB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 200-202 °C | CAS Common Chemistry |
| Name | Benzenethiol, 2-amino-4-(trifluoromethyl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.9981000000000004 | RDKit |
| 2.9981 | RDKit | |
| Molar Refractivity | 50.356400000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 228.993982564 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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.
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MW = 229.65 g/mol. Edit any field — others recompute live.
