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Molecule
Quinclorac
CAS: 84087-01-4 · C10H5Cl2NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 84087-01-4
- Molecular Formula
- C10H5Cl2NO2
- Molecular Mass
- 242.06 g/mol
Identifiers
CAS Registry Number
84087-01-4
SMILES
O=C(O)c1c(Cl)ccc2cc(Cl)cnc12
InChI Key
FFSSWMQPCJRCRV-UHFFFAOYSA-N
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)
Names and Synonyms
- Quinclorac Common Name
- 8-Quinolinecarboxylic acid, 3,7-dichloro- Synonym
- 3,7-Dichloro-8-quinolinecarboxylic acid Synonym
- Quinclorac Synonym
- BAS 514 Synonym
- Drive Synonym
- Facet LA Synonym
- Parmount 75WG Synonym
- Paramount Synonym
- Facet Synonym
- BAS 514H Synonym
- Accord 75DF Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.06 g/mol | CAS Common Chemistry |
| 242.061 g/mol | RDKit | |
| 242.055 g/mol | chempirical lib | |
| 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 |
| 49.66 Ų | chempirical lib | |
| LogP | 3.2398000000000007 | RDKit |
| 3.2398 | RDKit | |
| Molar Refractivity | 58.72230000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 240.96973376 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 |
|---|
200 ppm
180
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20
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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 = 242.06 g/mol. Edit any field — others recompute live.
