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CAS 921-03-9 1,1,3-Trichloroacetone molecular structure lightbox
CAS RN: 921-03-9

1,1,3-Trichloroacetone

Product Availability

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2 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250725 5g / 25g / 100g / 500g Confirm by inquiry Shanghai, Shandong, Guangdong, Chongqing Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260609 1g / 5g Confirm by inquiry Shanghai, Chongqing Inquiry
  • Product code: ICTT1019
  • Purity/Analytical Methods: >80.0%(GC)
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921-03-9 / 1,1,3-trichloropropan-2-one

Standard CAS: 921-03-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
921-03-9
Multi CAS
Yes
Molecular Formula
C3H3CL3O
Molecular Weight
161.410000
Exact Mass
159.924948
InChI
InChI=1S/C3H3Cl3O/c4-1-2(7)3(5)6/h3H,1H2
InChIKey
ZWILTCXCTVMANU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
31.22
TPSA
17.07

LogP / Solubility

WLOGP
1.6
MLOGP
1.4
XLogP3
1.9
Consensus LogP
1.63
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-2.04
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
Class (SILICOS-IT)
Moderately 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)
-2.57

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

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