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CAS 90-17-5 α-(Trichloromethyl)benzyl Acetate molecular structure lightbox
CAS RN: 90-17-5

α-(Trichloromethyl)benzyl Acetate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260107 25g / 100g / 500g Confirm by inquiry Shandong, Shanghai Inquiry
  • Product code: ICTT3122
  • Purity/Analytical Methods: >98.0%(GC)
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90-17-5 / (2,2,2-trichloro-1-phenylethyl) acetate

Standard CAS: 90-17-5 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
90-17-5
Multi CAS
Yes
Molecular Formula
C10H9CL3O2
Molecular Weight
267.500000
Exact Mass
265.966813
InChI
InChI=1S/C10H9Cl3O2/c1-7(14)15-9(10(11,12)13)8-5-3-2-4-6-8/h2-6,9H,1H3
InChIKey
JKRWZLOCPLZZEI-UHFFFAOYSA-N

Physical Properties

Physical Description
Dry Powder; Liquid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
61.24
TPSA
26.3

LogP / Solubility

WLOGP
3.66
MLOGP
3.23
XLogP3
3.5
Consensus LogP
3.46
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.68
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)
-1.75

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

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