Chlorothalonil Impurity 4

CAT: 1596-AR-C07186-05Size: 150Dry Ice: NoHazardous: No

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CAT#:1596-AR-C07186-05Size:150

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CAS Number

23039-03-4

Molecular Formula

C8HCl3N2

Molecular Weight

231.46

API Name

Chlorothalonil

Chemical Information

2,4,5-Trichloroisophthalonitrile

CAS Number	23039-03-4
PubChem CID	3015146
IUPAC Name	2,4,5-trichlorobenzene-1,3-dicarbonitrile
Molecular Formula	C8HCl3N2
Molecular Weight	231.5
XLogP	3.2
Topological Polar Surface Area	47.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Heavy Atom Count	13
Formal Charge	0
Complexity	286

SMILES

C1=C(C(=C(C(=C1Cl)Cl)C#N)Cl)C#N

InChI

InChI=1S/C8HCl3N2/c9-6-1-4(2-12)7(10)5(3-13)8(6)11/h1H

InChIKey

GGTVBOHNZPIICP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 23039-03-4

CID: 3015146

Formula: C8HCl3N2

MW: 231.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	231.5
XLogP3	3.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	229.920531
Monoisotopic Mass	229.920531
Topological Polar Surface Area	47.6 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	286
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-C07185-01	Chlorothalonil Impurity 3
AR-C07184-01	Chlorothalonil Impurity 2
AR-C07187-01	Chlorothalonil Impurity 5
AR-C07190-01	Chlorothalonil Impurity 6
AR-C07189-01	Chlorothalonil Impurity 8
AR-C02487-01	Chlorothalonil
AR-C02488-01	Hydroxy Chlorothalonil
AR-C07188-01	Chlorothalonil-13C8
AR-N01600-01	Nintedanib Impurity 4 (Intedanib Impurity 4)
AR-L07283-01	Limonene Impurity 4