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CAS 68-36-0 1,4-BIS(TRICHLOROMETHYL)BENZENE molecular structure lightbox
CAS RN: 68-36-0

1,4-BIS(TRICHLOROMETHYL)BENZENE

Product Availability

Choose a grade to view its available package options.

2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250324 1g In stock Shanghai Inquiry
Batchno.20260217 5g In stock Shanghai, Shandong Inquiry
  • Product code: starshine_CAS68-36-0
  • Purity/Analytical Methods: >99.0%
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68-36-0 / 1,4-bis(trichloromethyl)benzene

Standard CAS: 68-36-0 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
68-36-0
Multi CAS
No
Molecular Formula
C8H4CL6
Molecular Weight
312.800000
Exact Mass
311.841466
InChI
InChI=1S/C8H4Cl6/c9-7(10,11)5-1-2-6(4-3-5)8(12,13)14/h1-4H
InChIKey
OTEKOJQFKOIXMU-UHFFFAOYSA-N

Physical Properties

Melting Point
108-110 °C
Physical Description
Solid; [Merck Index] Slightly yellow fine crystals
Appearance
CRYSTALS FROM HEXANE OR ETHER
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Molar refractivity
64.92
TPSA
0.0000

LogP / Solubility

WLOGP
5.34
MLOGP
4.71
XLogP3
4.6
Consensus LogP
4.88
Log S (ESOL)
-5.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.13
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-0.84

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

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