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CAS 189099-56-7 Diphenyl 4-Bromo-α-chlorobenzylphosphonate molecular structure lightbox
CAS RN: 189099-56-7

Diphenyl 4-Bromo-α-chlorobenzylphosphonate

  • Product code: SSC-088202
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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 189099-56-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

189099-56-7 / 1-bromo-4-[chloro(diphenoxyphosphoryl)methyl]benzene

Standard CAS: 189099-56-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
189099-56-7
Multi CAS
No
Molecular Formula
C19H15BrClO3P
Molecular Weight
437.600000
Exact Mass
435.963070
SMILES
C1=CC=C(C=C1)OP(=O)(C(C2=CC=C(C=C2)Br)Cl)OC3=CC=CC=C3
InChI
InChI=1S/C19H15BrClO3P/c20-16-13-11-15(12-14-16)19(21)25(22,23-17-7-3-1-4-8-17)24-18-9-5-2-6-10-18/h1-14,19H
InChIKey
ZSYMFYMYJVSPDH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
104.48
TPSA
35.53

LogP / Solubility

WLOGP
7.04
MLOGP
6.22
XLogP3
6
Consensus LogP
6.42
Log S (ESOL)
-7.12
Class (ESOL)
Insoluble
Log S (Ali)
-8.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.07
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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