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CAS 139494-68-1 Sodium Tris(1,1,1,3,3,3-hexafluoroisopropoxy)borohydride [Reducing Reagent] molecular structure lightbox
CAS RN: 139494-68-1

Sodium Tris(1,1,1,3,3,3-hexafluoroisopropoxy)borohydride [Reducing Reagent]

CAS 139494-68-1, known as Sodium Tris(1,1,1,3,3,3-hexafluoroisopropoxy)borohydride [Reducing Reagent], is a chemical compound with a molecular formula of C9H4BF18NaO3 and a molecular weight of 535.90  . Starshine Chemical supplies premium 139494-68-1 directly from stock, offering flexible packaging sizes and various purity grades (e.g., ≥95%) to meet your exact R&D and manufacturing needs.

  • Product code: ICTS0810
  • Purity/Analytical Methods: >75.0%(T)
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139494-68-1 / Sodium Tris(1,1,1,3,3,3-hexafluoroisopropoxy)borohydride [Reducing Reagent]

Standard CAS: 139494-68-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
139494-68-1
Multi CAS
No
Molecular Formula
C9H3BF18NaO3
Molecular Weight
534.890000
Exact Mass
534.978550
SMILES
[B-](OC(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F.[Na+]
InChI
InChI=1S/C9H3BF18O3.Na/c11-4(12,13)1(5(14,15)16)29-10(30-2(6(17,18)19)7(20,21)22)31-3(8(23,24)25)9(26,27)28;/h1-3H;/q-1;+1
InChIKey
FRRJTMMEYJQWIY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
1
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
56.7
TPSA
27.69

LogP / Solubility

WLOGP
2.5
MLOGP
2.24
XLogP3
2.5
Consensus LogP
2.41
Log S (ESOL)
-4.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.94
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.2

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
2.5

Safety & Transport

Pictogram(s)
Flammable
Signal
Danger
GHS Hazard Statements
H261 (100%): In contact with water releases flammable gas [Danger Substances and mixtures which in contact with water, emit flammable gases]
Precautionary Statement Codes
P231+P232, P280, P370+P378, P402+P404, and P501

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