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Chlorothalonil
CAS: 1897-45-6 | C8Cl4N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1897-45-6
Molecular Formula:
C8Cl4N2
Molecular Weight:
265.914 g/mol
Names and Synonyms:
Chlorothalonil
Vanox
Vanox 500SC
YS 801 (mildewcide)
Daconil 50SC
2,4,5,6-Tetrachloroisophthalodinitrile
Blotch
Chloronil 720
Chloronil
Bravo Weather Stik
Guarant 500SC
Bravo 500SC
Gwarant 500SC
Gwarant
2,4,5,6-Tetrachloro-m-benzenedinitrile
Bravo Plus
Dakoflo
Kavach 75WP
Bravo Weather Stick
Bravo 720
Fungitrol 404D
Nuocide 404D
Agronil PI 231
Microban M 15
Microban Additive M 15
Bravonil Ultrex
Optimist
Hortyl
SD 404
Busan 1192
M 1 (mildewcide)
M 1
Tuff-Brite
Daconil 1000
Marincide C
Nuocide 960
Bravonil
Kabiguard 164SA
NexGen
Bravo Ultrex
Kavach
Clortosip 500SC
Clortosip
Vanox 750PM
2,4,5,6-Tetrachloro-1,3-isophthalonitrile
Nopcocide N 54D
Clortosip L
Tetrachlorobenzene-1,3-dicarbonitrile
Daconil M
Thalonil
Nopcocide 54DB
Bravo 500
2,4,5,6-Tetrachloro-1,3-dicyanobenzene
Daconil F
Dacosoil
Nopcocide
TPN
Sweep
Nopcocide N 96
TPN (pesticide)
Chlorthalonil
Bravo
Bravo 6F
1,3-Dicyanotetrachlorobenzene
Daconil 2787WP
Tetrachloroisophthalonitrile
Chlorothalonil
Termil
2,4,5,6-Tetrachloroisophthalonitrile
Forturf
Daconil 2787
Daconil
DAC 2787
2,4,5,6-Tetrachloro-1,3-benzenedicarbonitrile
Isophthalonitrile, tetrachloro-
Daconil 500
1,3-Benzenedicarbonitrile, 2,4,5,6-tetrachloro-
WS 098
Daconil Ultrex
Bravo 72SC
Daconil Weather Stik
Daconil Weatherstik
Barrack
N 96
Fongil F
YS 801
Identifiers:
SMILES:
N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl
InChI:
InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 265.914 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 263.88155872 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 14 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 47.58 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 4.04356 | RDKit |
| molecular_mass | 265.91 g/mol | Legacy Database |
| density | 1.70 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Chlorothalonil None | Legacy Database |
| cas-boiling-point | 350 °C None | Legacy Database |
| cas-canonical-smile | N#CC1=C(Cl)C(Cl)=C(Cl)C(C#N)=C1Cl None | Legacy Database |
| cas-density | 1.7 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14 None | Legacy Database |
| cas-inchi-key | InChIKey=CRQQGFGUEAVUIL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 250-251 °C None | Legacy Database |
| cas-name | Chlorothalonil None | Legacy Database |
| wikipedia-name | Chlorothalonil None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 55.912000000000006 | RDKit |
