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CAS 590-21-6 1-Chloro-1-propene (cis- and trans- mixture) molecular structure lightbox
CAS RN: 590-21-6

1-Chloro-1-propene (cis- and trans- mixture)

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3 package records3 with current stock2 grade groups
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Batchno.20260609 1ml In stock Inquiry
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  • Product code: ICTC0272
  • Purity/Analytical Methods: >90.0%(GC)
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590-21-6 / 1-chloroprop-1-ene

Standard CAS: 590-21-6 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
590-21-6
Multi CAS
Yes
Molecular Formula
C3H5CL
Molecular Weight
76.520000
Exact Mass
76.007978
InChI
InChI=1S/C3H5Cl/c1-2-3-4/h2-3H,1H3
InChIKey
OWXJKYNZGFSVRC-UHFFFAOYSA-N

Physical Properties

Boiling Point
35-36 °C
Density
0.9 (WATER= 1)
Physical Description
1-chloropropylene is a colorless liquid with disagreeable odor. Colorless liquid with a disagreeable odor; [CAMEO]
Appearance
Liquid /cis and trans isomers/
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
4
Fraction Csp3
0.33
Molar refractivity
20.67
TPSA
0.0000

LogP / Solubility

WLOGP
1.76
MLOGP
1.53
XLogP3
1.7
Consensus LogP
1.66
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-1.46
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.62
Class (SILICOS-IT)
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)
-1.94

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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