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CAS 17881-65-1 (2-CHLOROPHENOXY)TRIMETHYLSILANE 97 molecular structure lightbox
CAS RN: 17881-65-1

(2-CHLOROPHENOXY)TRIMETHYLSILANE 97

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  • Product code: starshine_CAS17881-65-1
  • Purity/Analytical Methods: >99.0%
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17881-65-1 / (2-chlorophenoxy)-trimethylsilane

Standard CAS: 17881-65-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17881-65-1
Multi CAS
No
Molecular Formula
C9H13ClOSi
Molecular Weight
200.730000
Exact Mass
200.042419
SMILES
C[Si](C)(C)OC1=CC=CC=C1Cl
InChI
InChI=1S/C9H13ClOSi/c1-12(2,3)11-9-7-5-4-6-8(9)10/h4-7H,1-3H3
InChIKey
NZLHRQHCIXYIMM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
55.43
TPSA
9.23

LogP / Solubility

WLOGP
3.55
MLOGP
3.13
XLogP3
3.55
Consensus LogP
3.41
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.15
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)
-1.42

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
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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