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CAS 195062-61-4 4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)CHLOROBENZENE molecular structure lightbox
CAS RN: 195062-61-4

4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)CHLOROBENZENE

  • Product code: SSC-091982
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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, 5g, 10g, 25g, 100g
  • Available purity: >98%
  • Inventory rows with stock: 5
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 195062-61-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >98% 5 In Stock Hong Kong Inquiry
5g >98% 5 In Stock Beijing Inquiry
10g >98% 5 In Stock Shanghai Inquiry
25g >98% 5 In Stock Hong Kong Inquiry
100g >98% 4 In Stock Shanghai Inquiry

195062-61-4 / 2-(4-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Standard CAS: 195062-61-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
195062-61-4
Multi CAS
No
Molecular Formula
C12H16BClO2
Molecular Weight
238.520000
Exact Mass
238.093188
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H16BClO2/c1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9/h5-8H,1-4H3
InChIKey
NYARTXMDWRAVIX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
67.17
TPSA
18.46

LogP / Solubility

WLOGP
2.64
MLOGP
2.33
XLogP3
2.64
Consensus LogP
2.54
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
Class (SILICOS-IT)
Poorly 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)
-2.3

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
H302 (95.3%): Harmful if swallowed [Warning Acute toxicity, oral] H413 (95.3%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P270, P273, P301+P317, P330, and P501

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