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Molecule
Chlorothalonil
CAS: 1897-45-6 · C8Cl4N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1897-45-6
- Molecular Formula
- C8Cl4N2
- Molecular Mass
- 265.91 g/mol
Identifiers
CAS Registry Number
1897-45-6
SMILES
N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl
InChI Key
CRQQGFGUEAVUIL-UHFFFAOYSA-N
InChI
InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14
Names and Synonyms
- Chlorothalonil Common Name
- Bravo Ultrex Synonym
- NexGen Synonym
- Clortosip Synonym
- Clortosip 500SC Synonym
- Kavach Synonym
- 1,3-Benzenedicarbonitrile, 2,4,5,6-tetrachloro- Synonym
- Daconil 500 Synonym
- Isophthalonitrile, tetrachloro- Synonym
- 2,4,5,6-Tetrachloro-1,3-benzenedicarbonitrile Synonym
- DAC 2787 Synonym
- Daconil Synonym
- Daconil 2787 Synonym
- Forturf Synonym
- 2,4,5,6-Tetrachloroisophthalonitrile Synonym
- Termil Synonym
- Chlorothalonil Synonym
- Tetrachloroisophthalonitrile Synonym
- Daconil 2787WP Synonym
- 1,3-Dicyanotetrachlorobenzene Synonym
- Bravo 6F Synonym
- Bravo Synonym
- Chlorthalonil Synonym
- TPN (pesticide) Synonym
- Nopcocide N 96 Synonym
- Sweep Synonym
- TPN Synonym
- Nopcocide Synonym
- Dacosoil Synonym
- Daconil F Synonym
- 2,4,5,6-Tetrachloro-1,3-dicyanobenzene Synonym
- Bravo 500 Synonym
- Nopcocide 54DB Synonym
- Thalonil Synonym
- Daconil M Synonym
- Tetrachlorobenzene-1,3-dicarbonitrile Synonym
- Clortosip L Synonym
- Nopcocide N 54D Synonym
- 2,4,5,6-Tetrachloro-1,3-isophthalonitrile Synonym
- Vanox Synonym
- Vanox 500SC Synonym
- Vanox 750PM Synonym
- Kabiguard 164SA Synonym
- Bravonil Synonym
- Nuocide 960 Synonym
- Marincide C Synonym
- Daconil 1000 Synonym
- Tuff-Brite Synonym
- M 1 Synonym
- M 1 (mildewcide) Synonym
- Busan 1192 Synonym
- SD 404 Synonym
- Hortyl Synonym
- Optimist Synonym
- Bravonil Ultrex Synonym
- Microban Additive M 15 Synonym
- Microban M 15 Synonym
- Agronil PI 231 Synonym
- Nuocide 404D Synonym
- Fungitrol 404D Synonym
- Bravo 720 Synonym
- Bravo Weather Stick Synonym
- Kavach 75WP Synonym
- Dakoflo Synonym
- Bravo Plus Synonym
- 2,4,5,6-Tetrachloro-m-benzenedinitrile Synonym
- Gwarant Synonym
- Gwarant 500SC Synonym
- Bravo 500SC Synonym
- Guarant 500SC Synonym
- Bravo Weather Stik Synonym
- Chloronil Synonym
- Chloronil 720 Synonym
- Blotch Synonym
- 2,4,5,6-Tetrachloroisophthalodinitrile Synonym
- Daconil 50SC Synonym
- YS 801 (mildewcide) Synonym
- YS 801 Synonym
- Fongil F Synonym
- N 96 Synonym
- Barrack Synonym
- Daconil Weatherstik Synonym
- Daconil Weather Stik Synonym
- Bravo 72SC Synonym
- Daconil Ultrex Synonym
- WS 098 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 265.91 g/mol | CAS Common Chemistry |
| 265.914 g/mol | RDKit | |
| 265.902 g/mol | chempirical lib | |
| Density | 1.70 g/cm³ | CAS Common Chemistry |
| 1.7 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chlorothalonil | CAS Common Chemistry |
| Boiling Point | 350 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC1=C(Cl)C(Cl)=C(Cl)C(C#N)=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14 | CAS Common Chemistry |
| InChI Key | InChIKey=CRQQGFGUEAVUIL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 250-251 °C | CAS Common Chemistry |
| Name | Chlorothalonil | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.58 Ų | RDKit |
| LogP | 4.04356 | RDKit |
| 4.0436 | RDKit | |
| Molar Refractivity | 55.912000000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 263.88155872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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Quick conversion
MW = 265.91 g/mol; density = 1.700 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8Cl4N2.
