[email protected]
CAS 1021860-94-5 4-Methyl-2-trifluoromethyl-phenylboronic acid molecular structure lightbox
CAS RN: 1021860-94-5

4-Methyl-2-trifluoromethyl-phenylboronic acid

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260327 100mg / 250mg / 1g / 5g / 25g Out of stock 3-5 business days Inquiry
  • Product code: SSC-003449
GET A QUOTE
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
Request Bulk Quote

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 1021860-94-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1021860-94-5 / [4-methyl-2-(trifluoromethyl)phenyl]boronic acid

(4-Methyl-2-(trifluoromethyl)phenyl)boronic acid | [4-methyl-2-(trifluoromethyl)phenyl]boronic acid | 4-Methyl-2-(trifluoromethyl)phenylboronic acid

Standard CAS: 1021860-94-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1021860-94-5
Multi CAS
No
Molecular Formula
C8H8BF3O2
Molecular Weight
203.960000
Exact Mass
204.056944
SMILES
B(C1=C(C=C(C=C1)C)C(F)(F)F)(O)O
InChI
InChI=1S/C8H8BF3O2/c1-5-2-3-7(9(13)14)6(4-5)8(10,11)12/h2-4,13-14H,1H3
InChIKey
KDOJXIIVCMNOSQ-UHFFFAOYSA-N
Synonyms
(4-Methyl-2-(trifluoromethyl)phenyl)boronic acid [4-methyl-2-(trifluoromethyl)phenyl]boronic acid 4-Methyl-2-(trifluoromethyl)phenylboronic acid MFCD11616521 Boronic acid, B-[4-methyl-2-(trifluoromethyl)phenyl]-

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
46.01
TPSA
40.46

LogP / Solubility

WLOGP
0.69
MLOGP
0.61
XLogP3
0.69
Consensus LogP
0.66
Log S (ESOL)
-1.79
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.68
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)
-3.47

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

Customers Also Viewed

Get In Touch

Contact Us