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CAS 175278-13-4 2,5-DIBROMO(TRIFLUOROMETHOXY)BENZENE molecular structure lightbox
CAS RN: 175278-13-4

2,5-DIBROMO(TRIFLUOROMETHOXY)BENZENE

  • Product code: SSC-076935
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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: 5g
  • 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 175278-13-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞95% 0 Out of Stock Shanghai Inquiry

175278-13-4 / 1,4-dibromo-2-(trifluoromethoxy)benzene

Standard CAS: 175278-13-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
175278-13-4
Multi CAS
No
Molecular Formula
C7H3Br2F3O
Molecular Weight
319.900000
Exact Mass
319.848220
SMILES
C1=CC(=C(C=C1Br)OC(F)(F)F)Br
InChI
InChI=1S/C7H3Br2F3O/c8-4-1-2-5(9)6(3-4)13-7(10,11)12/h1-3H
InChIKey
WVMFAEDJOGXROT-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
48.52
TPSA
9.23

LogP / Solubility

WLOGP
4.11
MLOGP
3.63
XLogP3
4.5
Consensus LogP
4.08
Log S (ESOL)
-4.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.27
Class (SILICOS-IT)
Slightly soluble

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)
-1.75

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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