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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
Names and Synonyms:
2-[[(2-Chloro-6-Fluorophenyl)Methyl]Thio]Ethanamine
Ethanamine, 2-[[(2-chloro-6-fluorophenyl)methyl]thio]-
2-[[(2-Chloro-6-fluorophenyl)methyl]thio]ethanamine
2-(2-Chloro-6-fluorobenzylthio)ethylamine
2-((2-Chloro-6-fluorobenzyl)thio)ethanamine
2-(2-Chloro-6-fluoro-benzylsulfanyl)-ethylamine
2-[[(2-Chloro-6-fluorophenyl)methyl]sulfanyl]ethan-1-amine
2-[(2-Chloro-6-fluorophenyl)methylsulfanyl]ethanamine
Identifiers:
SMILES:
NCCSCc1c(F)cccc1Cl
InChI:
InChI=1S/C9H11ClFNS/c10-8-2-1-3-9(11)7(8)6-13-5-4-12/h1-3H,4-6,12H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.71 g/mol | CAS Common Chemistry |
| 219.712 g/mol | RDKit | |
| 219.028476252 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 56.626400000000025 | RDKit |
