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Molecule
Chloroxynil
CAS: 1891-95-8 · C7H3Cl2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1891-95-8
- Molecular Formula
- C7H3Cl2NO
- Molecular Mass
- 188.01 g/mol
Identifiers
CAS Registry Number
1891-95-8
SMILES
N#Cc1cc(Cl)c(O)c(Cl)c1
InChI Key
YRSSHOVRSMQULE-UHFFFAOYSA-N
InChI
InChI=1S/C7H3Cl2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H
Names and Synonyms
- Chloroxynil Common Name
- Benzonitrile, 3,5-dichloro-4-hydroxy- Synonym
- 3,5-Dichloro-4-hydroxybenzonitrile Synonym
- Chloroxynil Synonym
- 2,6-Dichloro-4-cyanophenol Synonym
- 4-Cyano-2,6-dichlorophenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.01 g/mol | CAS Common Chemistry |
| 188.013 g/mol | RDKit | |
| 188.007 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1=CC(Cl)=C(O)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H3Cl2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H | CAS Common Chemistry |
| InChI Key | InChIKey=YRSSHOVRSMQULE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 144-145 °C | CAS Common Chemistry |
| Name | Chloroxynil | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.019999999999996 Ų | RDKit |
| 44.02 Ų | RDKit | |
| LogP | 2.5706800000000003 | RDKit |
| 2.5707 | RDKit | |
| Molar Refractivity | 42.84180000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 186.959169076 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 188.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3Cl2NO.
