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Ethychlozate
CAS: 27512-72-7 | C11H11ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27512-72-7
Molecular Formula:
C11H11ClN2O2
Molecular Mass:
238.67 g/mol
Names and Synonyms:
Ethychlozate
1H-Indazole-3-acetic acid, 5-chloro-, ethyl ester
J 455
IZAA
Etychlozate
Ethychlozate
Figaron
Ethyl 5-chloro-1H-indazole-3-acetate
Figarin
Identifiers:
SMILES:
CCOC(=O)Cc1n[nH]c2ccc(Cl)cc12
InChI:
InChI=1S/C11H11ClN2O2/c1-2-16-11(15)6-10-8-5-7(12)3-4-9(8)13-14-10/h3-5H,2,6H2,1H3,(H,13,14)
Key Properties
Melting Point
77 °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 |
|---|
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 | 238.67 g/mol | CAS Common Chemistry |
| 238.674 g/mol | RDKit | |
| 238.050905272 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)CC1=NNC=2C=CC(Cl)=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C11H11ClN2O2/c1-2-16-11(15)6-10-8-5-7(12)3-4-9(8)13-14-10/h3-5H,2,6H2,1H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=GLPZEHFBLBYFHN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77 °C | CAS Common Chemistry |
| Name | Ethychlozate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.98 Ų | RDKit |
| LogP | 2.3219000000000003 | RDKit |
| Molar Refractivity | 61.44070000000002 | RDKit |
