CAS RN: 1953-99-7
Tetrachlorophthalonitrile
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-092115
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 100g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1953-99-7 / 3,4,5,6-tetrachlorobenzene-1,2-dicarbonitrile
Basic Information
CAS
1953-99-7
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)Cl)C#N
InChI
InChI=1S/C8Cl4N2/c9-5-3(1-13)4(2-14)6(10)8(12)7(5)11
InChIKey
OQHXZZGZASQSOB-UHFFFAOYSA-N
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)
Irritant
Signal
Warning
GHS Hazard Statements
H312 (97.6%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H332 (97.6%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P271, P280, P302+P352, P304+P340, P317, P321, P362+P364, and P501
