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CAS 451-85-4 1,3-DICHLORO-4-(TRIFLUOROMETHOXY)BENZENE molecular structure lightbox
CAS RN: 451-85-4

1,3-DICHLORO-4-(TRIFLUOROMETHOXY)BENZENE

  • Product code: SSC-152938
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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: 1g
  • Available purity: ＞97%
  • 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 451-85-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

451-85-4 / 2,4-dichloro-1-(trifluoromethoxy)benzene

Standard CAS: 451-85-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
451-85-4
Multi CAS
No
Molecular Formula
C7H3CL2F3O
Molecular Weight
231.000000
Exact Mass
229.951305
InChI
InChI=1S/C7H3Cl2F3O/c8-4-1-2-6(5(9)3-4)13-7(10,11)12/h1-3H
InChIKey
JYGSLPHFBUKVNC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
43.15
TPSA
9.23

LogP / Solubility

WLOGP
3.89
MLOGP
3.43
XLogP3
4.4
Consensus LogP
3.91
Log S (ESOL)
-4
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.51
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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