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CAS 159689-88-0 3-(Trifluoromethoxy)benzyl Bromide molecular structure lightbox
CAS RN: 159689-88-0

3-(Trifluoromethoxy)benzyl Bromide

  • Product code: SSC-067645
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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: 25g
  • 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 159689-88-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Beijing Inquiry

159689-88-0 / 1-(bromomethyl)-3-(trifluoromethoxy)benzene

Standard CAS: 159689-88-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
159689-88-0
Multi CAS
No
Molecular Formula
C8H6BrF3O
Molecular Weight
255.030000
Exact Mass
253.955410
SMILES
C1=CC(=CC(=C1)OC(F)(F)F)CBr
InChI
InChI=1S/C8H6BrF3O/c9-5-6-2-1-3-7(4-6)13-8(10,11)12/h1-4H,5H2
InChIKey
QSIVWRRHVXSDNE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
45.76
TPSA
9.23

LogP / Solubility

WLOGP
3.48
MLOGP
3.07
XLogP3
3.8
Consensus LogP
3.45
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.45
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)
-1.8

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

Safety & Transport

Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501

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