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CAS 1169942-85-1 Bromotriphenyl(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)phosphorane molecular structure lightbox
CAS RN: 1169942-85-1

Bromotriphenyl(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)phosphorane

Product Availability

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250115 10g In stock Shanghai Inquiry
Batchno.20250720 1g In stock Shanghai Inquiry
Batchno.20260221 250mg In stock Shanghai Inquiry
Batchno.20260318 25g In stock Shanghai Inquiry
Batchno.20250611 5g In stock Shanghai Inquiry
  • Product code: SSC-016815
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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: ＞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 1169942-85-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

1169942-85-1 / bromo-triphenyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-lambda5-phosphane

bromotriphenyl(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)phosphorane | RefChem:570397 | 693-830-3

Standard CAS: 1169942-85-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1169942-85-1
Multi CAS
Yes
Molecular Formula
C31H33BBrO2P
Molecular Weight
559.300000
Exact Mass
558.149460
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)CP(C3=CC=CC=C3)(C4=CC=CC=C4)(C5=CC=CC=C5)Br
InChI
InChI=1S/C31H33BBrO2P/c1-30(2)31(3,4)35-32(34-30)26-22-20-25(21-23-26)24-36(33,27-14-8-5-9-15-27,28-16-10-6-11-17-28)29-18-12-7-13-19-29/h5-23H,24H2,1-4H3
InChIKey
QFKBJKZUBNWCIZ-UHFFFAOYSA-N
Synonyms
bromotriphenyl(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)phosphorane RefChem:570397 693-830-3 bromo-triphenyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-lambda5-phosphane (4-Methylphenylboronic acid pinacol ester)triphenylphosphonium bromide

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
24
Fraction Csp3
0.23
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
159.94
TPSA
18.46

LogP / Solubility

WLOGP
6.33
MLOGP
5.61
XLogP3
6.33
Consensus LogP
6.09
Log S (ESOL)
-7.39
Class (ESOL)
Insoluble
Log S (Ali)
-8.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.27
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.64

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (97.5%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (97.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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