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CAS 1242258-31-6 1-Bromo-3-fluoro-2-(trifluoromethoxy)benzene molecular structure lightbox
CAS RN: 1242258-31-6

1-Bromo-3-fluoro-2-(trifluoromethoxy)benzene

  • Product code: SSC-028094
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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: 0.25g
  • 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 1242258-31-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

1242258-31-6 / 1-bromo-3-fluoro-2-(trifluoromethoxy)benzene

Standard CAS: 1242258-31-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1242258-31-6
Multi CAS
No
Molecular Formula
C7H3BrF4O
Molecular Weight
259.000000
Exact Mass
257.930340
SMILES
C1=CC(=C(C(=C1)Br)OC(F)(F)F)F
InChI
InChI=1S/C7H3BrF4O/c8-4-2-1-3-5(9)6(4)13-7(10,11)12/h1-3H
InChIKey
SXJCNJPOHMSPKM-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
40.78
TPSA
9.23

LogP / Solubility

WLOGP
3.49
MLOGP
3.08
XLogP3
3.9
Consensus LogP
3.49
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.36
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.82

Drug-likeness / Medicinal Chemistry

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

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