tetrachlorobenzene-1,3-dicarbonitrile

• ChemBase ID: 126545
• Molecular Formular: C8Cl4N2
• Molecular Mass: 265.911
• Monoisotopic Mass: 263.88155873
• SMILES: Clc1c(C#N)c(Cl)c(C#N)c(Cl)c1Cl
• Canonical SMILES: N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14
• InChIKey: CRQQGFGUEAVUIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrachlorobenzene-1,3-dicarbonitrile
• IUPAC Traditional name: chlorothalonil
• Synonyms: Dicyanotetrachlorobenzene; 2,4,5,6-Tetrachloro-1,3-dicyanobenzene; Nopcocide; Tetrachlorobenzene-1,3-dicarbonitrile; Tetrachloroisophthalodinitrile; Chlorothalonil; 2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile; Bravo; Daconil; tetrachloroisophthalonitrile; Chlorothalonil; Chlorothalonil solution; 四氯间苯二甲腈; 百菌清; 百菌清 溶液

Database IDs

• CAS Number: 1897-45-6
• EC Number: 200-835-2; 217-588-1
• MDL Number: MFCD00045594
• Beilstein Number: 1978326
• PubChem SID: 24862863; 24863044; 24899082; 162220877
• PubChem CID: 15910
• CHEBI ID: 3639
• CHEMBL: 468167
• Chemspider ID: 13861400
• KEGG ID: C11037
• Unique Ingredient Identifier: J718M71A7A
• Wikipedia Title: Chlorothalonil

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.101617
• LogD (pH = 7.4): 4.101617
• Log P: 4.101617
• Molar Refractivity: 56.7204 cm^3
• Polarizability: 21.85248 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.06 g/100 ml in water
• Apperance: white crystalline solid
• Melting Point: 250 °C
• Boiling Point: 350 °C (760 mmHg)
• Flash Point: 2 °C; 35.6 °F
• Density: 1.8 g cm^-3, solid
• Partition Coefficient: 2.88-3.86
• Hydrophobicity(logP): 3.47

Safety Information

• RTECS: NT2600000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Highly toxic (T+); Harmful (Xn)
• UN Number: 1648; 2811
• German water hazard class: 2; 3
• Hazard Class: 3; 6.1
• Packing Group: 2
• Risk Statements: 11-20/21/22-36; 26-37-40-41-43-50/53
• Safety Statements: 16-36/37; 28-36/37/39-45-60-61
• GHS Pictograms: GHS02; GHS05; GHS06; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H319-H332; H317-H318-H330-H335-H351-H410
• GHS Precautionary statements: P210-P280-P305 + P351 + P338; P260-P273-P280-P284-P305 + P351 + P338-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1648 3/PG 2; UN 2811 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Concentration: 100 ng/μL in acetonitrile
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 250 mg
• Empirical Formula (Hill Notation): C8Cl4N2

DETAILS

Sigma Aldrich - 36981

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 36791

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - C411250

Chlorothalonil is a polychlorinated aromatic broad spectrum non-systematic fungicide. Chlorothalonil is used heavily in agriculture field on crops such as peanuts, potatoes and tomatoes. Chlorothalonil is a probable human carcinogen (Group B2) and is high

REFERENCES

• Tillman, R. et al.: Pest. Biochem. Physiol., 3, 160 (1973)
• White, L. et al.: Pest. Manag. Sci., 62, 126 (1973)
• Haugaard, J.: Dask Kemi, 76, 29 (1973)