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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.

External Resources

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

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