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CAS 2136-78-9 Pentachloro(chloromethyl)benzene molecular structure lightbox
CAS RN: 2136-78-9

Pentachloro(chloromethyl)benzene

  • Product code: starshine_CAS2136-78-9
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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: 0.1g, 0.25g, 1g
  • 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 2136-78-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g 95%+ 0 Out of Stock Beijing Inquiry
0.25g 95%+ 0 Out of Stock Beijing Inquiry
1g 95%+ 0 Out of Stock Beijing Inquiry

2136-78-9 / 1,2,3,4,5-pentachloro-6-(chloromethyl)benzene

Standard CAS: 2136-78-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2136-78-9
Multi CAS
No
Molecular Formula
C7H2Cl6
Molecular Weight
298.800000
Exact Mass
297.825816
SMILES
C(C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C7H2Cl6/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h1H2
InChIKey
ZULBFSSEZXLFIV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
Molar refractivity
61.05
TPSA
0.0000

LogP / Solubility

WLOGP
5.69
MLOGP
5.02
XLogP3
5.5
Consensus LogP
5.4
Log S (ESOL)
-5.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.45
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.5

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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