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2-Amino-4-Chloro-5-Formyl-3-Thiophenecarbonitrile
CAS: 104366-23-6 | C6H3ClN2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104366-23-6
Molecular Formula:
C6H3ClN2OS
Molecular Mass:
186.62 g/mol
Names and Synonyms:
2-Amino-4-Chloro-5-Formyl-3-Thiophenecarbonitrile
3-Thiophenecarbonitrile, 2-amino-4-chloro-5-formyl-
2-Amino-4-chloro-5-formyl-3-thiophenecarbonitrile
2-Amino-4-chloro-3-cyano-5-formylthiophene
2-Amino-3-cyano-4-chloro-5-formylthiophene
2-Amino-4-chloro-5-formyl-3-cyanothiophene
Identifiers:
SMILES:
N#Cc1c(N)sc(C=O)c1Cl
InChI:
InChI=1S/C6H3ClN2OS/c7-5-3(1-8)6(9)11-4(5)2-10/h2H,9H2
Key Properties
Melting Point
270 °C
CAS Common Chemistry
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 |
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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 | 186.62 g/mol | CAS Common Chemistry |
| 186.623 g/mol | RDKit | |
| 185.965461396 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C(Cl)=C(SC1N)C=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H3ClN2OS/c7-5-3(1-8)6(9)11-4(5)2-10/h2H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XIZSUYSWKGAOCN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 270 °C | CAS Common Chemistry |
| Name | 2-Amino-4-chloro-5-formyl-3-thiophenecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.88 Ų | RDKit |
| LogP | 1.66788 | RDKit |
| Molar Refractivity | 43.8439 | RDKit |
