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Molecule
2-[[(2-Chloro-6-Fluorophenyl)Methyl]Thio]Ethanamine
CAS: 175136-76-2 · C9H11ClFNS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175136-76-2
- Molecular Formula
- C9H11ClFNS
- Molecular Mass
- 219.71 g/mol
Identifiers
CAS Registry Number
175136-76-2
SMILES
NCCSCc1c(F)cccc1Cl
InChI Key
KNNHPOGBBNRNDH-UHFFFAOYSA-N
InChI
InChI=1S/C9H11ClFNS/c10-8-2-1-3-9(11)7(8)6-13-5-4-12/h1-3H,4-6,12H2
Names and Synonyms
- 2-[[(2-Chloro-6-Fluorophenyl)Methyl]Thio]Ethanamine Synonym
- Ethanamine, 2-[[(2-chloro-6-fluorophenyl)methyl]thio]- Synonym
- 2-[[(2-Chloro-6-fluorophenyl)methyl]thio]ethanamine Synonym
- 2-(2-Chloro-6-fluorobenzylthio)ethylamine Synonym
- 2-((2-Chloro-6-fluorobenzyl)thio)ethanamine Synonym
- 2-(2-Chloro-6-fluoro-benzylsulfanyl)-ethylamine Synonym
- 2-[[(2-Chloro-6-fluorophenyl)methyl]sulfanyl]ethan-1-amine Synonym
- 2-[(2-Chloro-6-fluorophenyl)methylsulfanyl]ethanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.71 g/mol | CAS Common Chemistry |
| 219.712 g/mol | RDKit | |
| 219.702 g/mol | chempirical lib | |
| Canonical SMILES | FC1=CC=CC(Cl)=C1CSCCN | CAS Common Chemistry |
| InChI | InChI=1S/C9H11ClFNS/c10-8-2-1-3-9(11)7(8)6-13-5-4-12/h1-3H,4-6,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KNNHPOGBBNRNDH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[[(2-Chloro-6-fluorophenyl)methyl]thio]ethanamine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.671000000000001 | RDKit |
| 2.671 | RDKit | |
| Molar Refractivity | 56.626400000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 219.028476252 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
External Resources
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MW = 219.71 g/mol. Edit any field — others recompute live.
