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CAS 563-58-6 1,1-Dichloropropene molecular structure lightbox
CAS RN: 563-58-6

1,1-Dichloropropene

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  • Product code: starshine_CAS563-58-6
  • Purity/Analytical Methods: >99.0%
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563-58-6 / 1,1-dichloroprop-1-ene

Standard CAS: 563-58-6 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
563-58-6
Multi CAS
No
Molecular Formula
C3H4CL2
Molecular Weight
110.970000
Exact Mass
109.969006
InChI
InChI=1S/C3H4Cl2/c1-2-3(4)5/h2H,1H3
InChIKey
ZAIDIVBQUMFXEC-UHFFFAOYSA-N

Physical Properties

Physical Description
Dichloropropenes is a colorless liquids. Insoluble in water. Used as soil fumigants and in organic synthesis. Clear faintly yellow liquid
Appearance
Colorless liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
5
Fraction Csp3
0.33
Molar refractivity
25.46
TPSA
0.0000

LogP / Solubility

WLOGP
2.33
MLOGP
2.04
XLogP3
2.6
Consensus LogP
2.32
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.31
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)
-1.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1

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