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CAS 1227068-84-9 2-(4,4-Difluorocyclohex-1-en-1-yl)-4,4,5,5-tetraMethyl-1,3,2-dioxaborolane molecular structure lightbox
CAS RN: 1227068-84-9

2-(4,4-Difluorocyclohex-1-en-1-yl)-4,4,5,5-tetraMethyl-1,3,2-dioxaborolane

  • Product code: SSC-025847
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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, 0.25g, 5g, 10g, 25g, 100g
  • Available purity: ≥97%
  • Inventory rows with stock: 2
  • 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 1227068-84-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 2 In Stock Shanghai Inquiry
0.25g ≥97% 1 In Stock Shanghai Inquiry
5g ≥97% 0 Out of Stock Beijing Inquiry
10g ≥97% 0 Out of Stock Shanghai Inquiry
25g ≥97% 0 Out of Stock Shanghai Inquiry
100g ≥97% 0 Out of Stock Beijing Inquiry

1227068-84-9 / 2-(4,4-difluorocyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Standard CAS: 1227068-84-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1227068-84-9
Multi CAS
No
Molecular Formula
C12H19BF2O2
Molecular Weight
244.090000
Exact Mass
244.144616
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CCC(CC2)(F)F
InChI
InChI=1S/C12H19BF2O2/c1-10(2)11(3,4)17-13(16-10)9-5-7-12(14,15)8-6-9/h5H,6-8H2,1-4H3
InChIKey
WSLRIJFIFPFAFB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
62.96
TPSA
18.46

LogP / Solubility

WLOGP
3.36
MLOGP
2.97
XLogP3
3.36
Consensus LogP
3.23
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.16
Class (SILICOS-IT)
Slightly 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)
-1.82

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 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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