CAS RN: 176976-42-4
4-Chloro-3-(trifluoromethyl)phenylboronic Acid (contains varying amounts of Anhydride)
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-077421
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 25g, 5g, 10g, 100g
- Available purity: >97%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | >97% | 5 In Stock | Beijing | Inquiry |
| 25g | >97% | 4 In Stock | Beijing | Inquiry |
| 5g | >97% | 2 In Stock | Hong Kong | Inquiry |
| 10g | >97% | 2 In Stock | Shenzhen | Inquiry |
| 100g | >97% | 0 Out of Stock | Hong Kong | Inquiry |
176976-42-4 / [4-chloro-3-(trifluoromethyl)phenyl]boronic acid
Basic Information
CAS
176976-42-4
Multi CAS
No
Molecular Formula
C7H5BClF3O2
Molecular Weight
224.370000
Exact Mass
224.002322
SMILES
B(C1=CC(=C(C=C1)Cl)C(F)(F)F)(O)O
InChI
InChI=1S/C7H5BClF3O2/c9-6-2-1-4(8(13)14)3-5(6)7(10,11)12/h1-3,13-14H
InChIKey
XHKNQBNGLMOTDB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
46.28
TPSA
40.46
LogP / Solubility
WLOGP
1.04
MLOGP
0.92
XLogP3
1.04
Consensus LogP
1
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.1
Class (SILICOS-IT)
Moderately 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)
-3.35
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 (90%): 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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