CAS RN: 1079-17-0
α,α’,2,3,5,6-Hexachloro-p-xylene
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock1 grade group
- Product code: SSC-009220
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: 1g
- Available purity: ≥98%
- 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 |
|---|---|---|---|---|
| 1g | ≥98% | 0 Out of Stock | Shanghai | Inquiry |
1079-17-0 / 1,2,4,5-tetrachloro-3,6-bis(chloromethyl)benzene
alpha,alpha',2,3,5,6-Hexachloro-4-xylene | EINECS 214-090-6 | DTXSID40148319
Basic Information
CAS
1079-17-0
Multi CAS
Yes
Molecular Formula
C8H4Cl6
Molecular Weight
312.800000
Exact Mass
311.841466
SMILES
C(C1=C(C(=C(C(=C1Cl)Cl)CCl)Cl)Cl)Cl
InChI
InChI=1S/C8H4Cl6/c9-1-3-5(11)7(13)4(2-10)8(14)6(3)12/h1-2H2
InChIKey
IYGDLOMSJZQSGY-UHFFFAOYSA-N
Synonyms
alpha,alpha',2,3,5,6-Hexachloro-4-xylene
EINECS 214-090-6
DTXSID40148319
NSC 74461
RefChem:555019
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
Molar refractivity
65.6
TPSA
0.0000
LogP / Solubility
WLOGP
5.78
MLOGP
5.1
XLogP3
5.2
Consensus LogP
5.36
Log S (ESOL)
-5.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.73
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501
