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CAS 1897-45-6 Tetrachloroisophthalonitrile molecular structure lightbox
CAS RN: 1897-45-6

Tetrachloroisophthalonitrile

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14 package records13 with current stock10 grade groups
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Batchno.20250614 100g In stock Inquiry
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  • Product code: SSC-088841
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 100g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1897-45-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥95% 0 Out of Stock Shanghai Inquiry

1897-45-6 / 2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile

Standard CAS: 1897-45-6 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1897-45-6
Multi CAS
No
Molecular Formula
C8Cl4N2
Molecular Weight
265.900000
Exact Mass
265.878609
SMILES
C(#N)C1=C(C(=C(C(=C1Cl)Cl)Cl)C#N)Cl
InChI
InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14
InChIKey
CRQQGFGUEAVUIL-UHFFFAOYSA-N

Physical Properties

Melting Point
482 to 484 °F (NTP, 1992) 252.1 °C 250-251 °C
Boiling Point
662 °F at 760 mmHg (NTP, 1992) 350 °C
Density
1.7 at 77 °F (NTP, 1992) - Denser than water; will sink 1.732 at 20 °C Relative density (water = 1): 1.8
Physical Description
Chlorothalonil appears as colorless crystals or granules or light gray powder. Melting point 250-251 °C. No odor when pure; technical grade has a slightly pungent odor. A fungicide formulated as water-dispersible granules, wettable powder, or dust. Colorless or white odorless solid; [HSDB] White solid; Formulated in the form of dust, granular, wettable powder, dry flowable, flowable concentrate, impregnated material, and ready-to-use; [Reference #2] ODOURLESS COLOURLESS CRYSTALS.
Appearance
Colorless crystals WHITE CRYSTALLINE SOLID
State
Solid
Storage Conditions
STORAGE PRECAUTIONS: You should store this material under ambient temperatures. (NTP, 1992) Provision to contain effluent from fire extinguishing. Separated from food and feedstuffs. Store in an area without drain or sewer access. Safe Storage of Pesticides. Always store pesticides in their original containers, complete with labels that list ingredients, directions for use, and first aid steps in case of accidental poisoning. Never store pesticides in cabinets with or near food, animal feed, or medical supplies. Do not store pesticides in places where flooding is possible or in places where they might spill or leak into wells, drains, ground water, or surface water.

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
H-bond acceptors
2
Molar refractivity
55.91
TPSA
47.58

LogP / Solubility

WLOGP
4.04
MLOGP
3.57
XLogP3
2.9
Consensus LogP
3.5
Log S (ESOL)
-4.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.74
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Acute Toxic Health Hazard Environmental Hazard Irritant
Signal
Danger Warning
GHS Hazard Statements
H317: May cause an allergic skin reaction [Warning Sensitization, Skin] H318: Causes serious eye damage [Danger Serious eye damage/eye irritation] H330: Fatal if inhaled [Danger Acute toxicity, inhalation] H335: May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H351: Suspected of causing cancer [Warning Carcinogenicity]
Precautionary Statement Codes
P203, P260, P261, P264+P265, P271, P272, P273, P280, P284, P302+P352, P304+P340, P305+P354+P338, P316, P317, P318, P319, P320, P321, P333+P317, P362+P364, P391, P403+P233, P405, and P501 P264+P265, P280, P305+P354+P338, and P317 P203, P233, P260, P261, P264+P265, P271, P272, P280, P284, P302+P352, P304+P340, P305+P351+P338, P316, P318, P319, P320, P321, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 P273, P391, and P501 P203, P260, P261, P264+P265, P271, P272, P280, P284, P302+P352, P304+P340, P305+P351+P338, P316, P318, P320, P321, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Hazard Class/Division
6.1

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