CAS RN: 1011460-68-6
1-(TRIFLUOROMETHYL)VINYL BORONIC ACID HEXYLENE GLYCOL ESTER
- Product code: SSC-001993
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, 500g
- Available purity: >98%
- Inventory rows with stock: 5
- 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 | >98% | 5 In Stock | Shenzhen | Inquiry |
| 5g | >98% | 5 In Stock | Shanghai | Inquiry |
| 10g | >98% | 5 In Stock | Shenzhen | Inquiry |
| 25g | >98% | 5 In Stock | Beijing | Inquiry |
| 100g | >98% | 5 In Stock | Shenzhen | Inquiry |
| 500g | >98% | 0 Out of Stock | Hong Kong | Inquiry |
1011460-68-6 / 4,4,6-trimethyl-2-(3,3,3-trifluoroprop-1-en-2-yl)-1,3,2-dioxaborinane
4,4,6-trimethyl-2-(3,3,3-trifluoroprop-1-en-2-yl)-1,3,2-dioxaborinane | DTXSID10585994 | RefChem:284874
Basic Information
CAS
1011460-68-6
Multi CAS
Yes
Molecular Formula
C9H14BF3O2
Molecular Weight
222.010000
Exact Mass
222.103894
SMILES
B1(OC(CC(O1)(C)C)C)C(=C)C(F)(F)F
InChI
InChI=1S/C9H14BF3O2/c1-6-5-8(3,4)15-10(14-6)7(2)9(11,12)13/h6H,2,5H2,1,3-4H3
InChIKey
GGSSZVWESZQFOZ-UHFFFAOYSA-N
Synonyms
4,4,6-trimethyl-2-(3,3,3-trifluoroprop-1-en-2-yl)-1,3,2-dioxaborinane
DTXSID10585994
RefChem:284874
DTXCID60536759
1-(Trifluoromethyl)vinylboronic acid hexylene glycol ester
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.78
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
51.28
TPSA
18.46
LogP / Solubility
WLOGP
2.74
MLOGP
2.41
XLogP3
2.74
Consensus LogP
2.63
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
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)
-2.13
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
2
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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