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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 Mass:
265.91 g/mol
Names and Synonyms:
Chlorothalonil
1,3-Benzenedicarbonitrile, 2,4,5,6-tetrachloro-
Daconil 500
Isophthalonitrile, tetrachloro-
2,4,5,6-Tetrachloro-1,3-benzenedicarbonitrile
DAC 2787
Daconil
Daconil 2787
Forturf
2,4,5,6-Tetrachloroisophthalonitrile
Termil
Chlorothalonil
Tetrachloroisophthalonitrile
Daconil 2787WP
1,3-Dicyanotetrachlorobenzene
Bravo 6F
Bravo
Chlorthalonil
TPN (pesticide)
Nopcocide N 96
Sweep
TPN
Nopcocide
Dacosoil
Daconil F
2,4,5,6-Tetrachloro-1,3-dicyanobenzene
Bravo 500
Nopcocide 54DB
Thalonil
Daconil M
Tetrachlorobenzene-1,3-dicarbonitrile
Clortosip L
Nopcocide N 54D
2,4,5,6-Tetrachloro-1,3-isophthalonitrile
Vanox
Vanox 500SC
Vanox 750PM
Clortosip
Clortosip 500SC
Kavach
Bravo Ultrex
NexGen
Kabiguard 164SA
Bravonil
Nuocide 960
Marincide C
Daconil 1000
Tuff-Brite
M 1
M 1 (mildewcide)
Busan 1192
SD 404
Hortyl
Optimist
Bravonil Ultrex
Microban Additive M 15
Microban M 15
Agronil PI 231
Nuocide 404D
Fungitrol 404D
Bravo 720
Bravo Weather Stick
Kavach 75WP
Dakoflo
Bravo Plus
2,4,5,6-Tetrachloro-m-benzenedinitrile
Gwarant
Gwarant 500SC
Bravo 500SC
Guarant 500SC
Bravo Weather Stik
Chloronil
Chloronil 720
Blotch
2,4,5,6-Tetrachloroisophthalodinitrile
Daconil 50SC
YS 801 (mildewcide)
YS 801
Fongil F
N 96
Barrack
Daconil Weatherstik
Daconil Weather Stik
Bravo 72SC
Daconil Ultrex
WS 098
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
Key Properties
Boiling Point
350 °C
CAS Common Chemistry
Melting Point
250-251 °C
CAS Common Chemistry
Density
1.70 g/cm³
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 | 265.91 g/mol | CAS Common Chemistry |
| 265.914 g/mol | RDKit | |
| 263.88155872 g/mol | RDKit | |
| Density | 1.70 g/cm³ | CAS Common Chemistry |
| 1.7 g/cm3 @ Temp: 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 |
| Molar Refractivity | 55.912000000000006 | RDKit |
