CAS RN: 18169-57-8
Isobutyltrichlorosilane
Product Availability
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5 package records5 with current stock1 grade group
- Product code: ICTI0452
- Purity/Analytical Methods: >98.0%(GC)
18169-57-8 / trichloro(2-methylpropyl)silane
Basic Information
CAS
18169-57-8
Multi CAS
No
Molecular Formula
C4H9Cl3Si
Molecular Weight
191.550000
Exact Mass
189.953910
SMILES
CC(C)C[Si](Cl)(Cl)Cl
InChI
InChI=1S/C4H9Cl3Si/c1-4(2)3-8(5,6)7/h4H,3H2,1-2H3
InChIKey
GBXOGFTVYQSOID-UHFFFAOYSA-N
Physical Properties
Physical Description
Liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
2
Molar refractivity
42.96
TPSA
0.0000
LogP / Solubility
WLOGP
3.3
MLOGP
2.9
XLogP3
3.3
Consensus LogP
3.17
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.88
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)
-1.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Flammable
Corrosive
Acute Toxic
Signal
Danger
GHS Hazard Statements
H226 (92.5%): Flammable liquid and vapor [Warning Flammable liquids]
H301 (97%): Toxic if swallowed [Danger Acute toxicity, oral]
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P260, P264, P270, P280, P301+P316, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P330, P363, P370+P378, P403+P235, P405, and P501
