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CAS 942199-49-7 3-FLUORO-4-(METHYLSULPHONYL)BENZYL BROMIDE molecular structure lightbox
CAS RN: 942199-49-7

3-FLUORO-4-(METHYLSULPHONYL)BENZYL BROMIDE

  • Product code: SSC-208840
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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 942199-49-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shanghai Inquiry

942199-49-7 / 4-(bromomethyl)-2-fluoro-1-methylsulfonylbenzene

Standard CAS: 942199-49-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
942199-49-7
Multi CAS
No
Molecular Formula
BC8H8O2RfS
Molecular Weight
267.120000
Exact Mass
265.941240
InChI
InChI=1S/C8H8BrFO2S/c1-13(11,12)8-3-2-6(5-9)4-7(8)10/h2-4H,5H2,1H3
InChIKey
CJNUKUVHHHSIOD-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
2
Molar refractivity
52.14
TPSA
34.14

LogP / Solubility

WLOGP
2.12
MLOGP
1.88
XLogP3
1.8
Consensus LogP
1.93
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.4
Class (SILICOS-IT)
Poorly 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)
-2.84

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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