![CAS 1698908-91-6 2-[3-(difluoromethyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1698908-91-6.gif)
CAS RN: 1698908-91-6
2-[3-(difluoromethyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250824 | 100mg / 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1698908-91-6
- Purity/Analytical Methods: >99.0%
1698908-91-6 / 2-[3-(difluoromethyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Basic Information
CAS
1698908-91-6
Multi CAS
No
Molecular Formula
C13H16BF3O2
Molecular Weight
272.070000
Exact Mass
272.119544
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C(=CC=C2)C(F)F)F
InChI
InChI=1S/C13H16BF3O2/c1-12(2)13(3,4)19-14(18-12)9-7-5-6-8(10(9)15)11(16)17/h5-7,11H,1-4H3
InChIKey
IOIJPWRPJQTXOS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
67.07
TPSA
18.46
LogP / Solubility
WLOGP
3.06
MLOGP
2.7
XLogP3
3.06
Consensus LogP
2.94
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.21
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)
-2.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
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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