CAS RN: 1133-57-9
α,α’,2,4,5,6-Hexachloro-m-xylene
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250207 | 5g / 25g | Out of stock | 5-7 business days | Inquiry |
- Product code: ICTH0063
- Purity/Analytical Methods: >98.0%(GC)
1133-57-9 / 1,2,3,5-tetrachloro-4,6-bis(chloromethyl)benzene
1,2,3,5-Tetrachloro-4,6-bis(chloromethyl)benzene | EINECS 214-479-0 | DTXSID00150352
Basic Information
CAS
1133-57-9
Multi CAS
Yes
Molecular Formula
C8H4Cl6
Molecular Weight
312.800000
Exact Mass
311.841466
SMILES
C(C1=C(C(=C(C(=C1Cl)Cl)Cl)CCl)Cl)Cl
InChI
InChI=1S/C8H4Cl6/c9-1-3-5(11)4(2-10)7(13)8(14)6(3)12/h1-2H2
InChIKey
YDNRGDROSRCQRU-UHFFFAOYSA-N
Synonyms
1,2,3,5-Tetrachloro-4,6-bis(chloromethyl)benzene
EINECS 214-479-0
DTXSID00150352
NSC 139126
RefChem:71343
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)
Irritant
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]
H319 (95%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H400 (97.5%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
H410 (97.5%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P330, P337+P317, P391, and P501
