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CAS 1072944-24-1 4-Formyl-3-(trifluoromethyl)benzeneboronic acid molecular structure lightbox
CAS RN: 1072944-24-1

4-Formyl-3-(trifluoromethyl)benzeneboronic acid

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260414 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: SSC-008763
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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: 0.1g
  • 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 1072944-24-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ＞97% 0 Out of Stock Hong Kong Inquiry

1072944-24-1 / [4-formyl-3-(trifluoromethyl)phenyl]boronic acid

B-(4-Formyl-3-(trifluoromethyl)phenyl)boronic acid | B-[4-Formyl-3-(trifluoromethyl)phenyl]boronic acid | RefChem:320570

Standard CAS: 1072944-24-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1072944-24-1
Multi CAS
Yes
Molecular Formula
C8H6BF3O3
Molecular Weight
217.940000
Exact Mass
218.036209
SMILES
B(C1=CC(=C(C=C1)C=O)C(F)(F)F)(O)O
InChI
InChI=1S/C8H6BF3O3/c10-8(11,12)7-3-6(9(14)15)2-1-5(7)4-13/h1-4,14-15H
InChIKey
OQDHNEKEJVPVDS-UHFFFAOYSA-N
Synonyms
B-(4-Formyl-3-(trifluoromethyl)phenyl)boronic acid B-[4-Formyl-3-(trifluoromethyl)phenyl]boronic acid RefChem:320570 (4-Formyl-3-(trifluoromethyl)phenyl)boronic acid 4-Formyl-3-(trifluoromethyl)phenylboronic acid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
46.66
TPSA
57.53

LogP / Solubility

WLOGP
0.2
MLOGP
0.18
XLogP3
0.2
Consensus LogP
0.19
Log S (ESOL)
-1.48
Class (ESOL)
Soluble
Log S (Ali)
-1.49
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.48
Class (SILICOS-IT)
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)
-3.91

Drug-likeness / Medicinal Chemistry

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

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] H335 (100%): 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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