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Quinclorac
CAS: 84087-01-4 | C10H5Cl2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
84087-01-4
Molecular Formula:
C10H5Cl2NO2
Molecular Mass:
242.06 g/mol
Names and Synonyms:
Quinclorac
8-Quinolinecarboxylic acid, 3,7-dichloro-
3,7-Dichloro-8-quinolinecarboxylic acid
Quinclorac
BAS 514
Drive
Facet LA
Parmount 75WG
Paramount
Facet
BAS 514H
Accord 75DF
Identifiers:
SMILES:
O=C(O)c1c(Cl)ccc2cc(Cl)cnc12
InChI:
InChI=1S/C10H5Cl2NO2/c11-6-3-5-1-2-7(12)8(10(14)15)9(5)13-4-6/h1-4H,(H,14,15)
Key Properties
Melting Point
274 °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 | 242.06 g/mol | CAS Common Chemistry |
| 242.061 g/mol | RDKit | |
| 240.96973376 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Quinclorac | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=C(Cl)C=CC2=CC(Cl)=CN=C21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H5Cl2NO2/c11-6-3-5-1-2-7(12)8(10(14)15)9(5)13-4-6/h1-4H,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=FFSSWMQPCJRCRV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 274 °C | CAS Common Chemistry |
| Name | Quinclorac | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.19 Ų | RDKit |
| LogP | 3.2398000000000007 | RDKit |
| Molar Refractivity | 58.72230000000001 | RDKit |
