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Chloroxynil
CAS: 1891-95-8 | C7H3Cl2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1891-95-8
Molecular Formula:
C7H3Cl2NO
Molecular Mass:
188.01 g/mol
Names and Synonyms:
Chloroxynil
Benzonitrile, 3,5-dichloro-4-hydroxy-
3,5-Dichloro-4-hydroxybenzonitrile
Chloroxynil
2,6-Dichloro-4-cyanophenol
4-Cyano-2,6-dichlorophenol
Identifiers:
SMILES:
N#Cc1cc(Cl)c(O)c(Cl)c1
InChI:
InChI=1S/C7H3Cl2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H
Key Properties
Melting Point
144-145 °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 | 188.01 g/mol | CAS Common Chemistry |
| 188.013 g/mol | RDKit | |
| 186.959169076 g/mol | RDKit | |
| 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 |
| LogP | 2.5706800000000003 | RDKit |
| Molar Refractivity | 42.84180000000001 | RDKit |
