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CAS 85356-68-9 1-BROMO-4-(2-IODOETHYL)BENZENE molecular structure lightbox
CAS RN: 85356-68-9

1-BROMO-4-(2-IODOETHYL)BENZENE

  • Product code: SSC-193707
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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 85356-68-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

85356-68-9 / 1-bromo-4-(2-iodoethyl)benzene

Standard CAS: 85356-68-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
85356-68-9
Multi CAS
No
Molecular Formula
C8H8BRI
Molecular Weight
310.960000
Exact Mass
309.885410
InChI
InChI=1S/C8H8BrI/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5-6H2
InChIKey
HPDBQVCZDFTUOI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
Molar refractivity
56.73
TPSA
0.0000

LogP / Solubility

WLOGP
3.43
MLOGP
3.03
XLogP3
4.5
Consensus LogP
3.65
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.77
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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