CAS RN: 557-93-7
2-Bromo-1-propene
Product Availability
Choose a grade to view its available package options.
5 package records3 with current stock1 grade group
- Product code: ICTB1269
- Purity/Analytical Methods: >97.0%(GC)
557-93-7 / 3-bromoprop-1-ene
Basic Information
CAS
557-93-7
Multi CAS
Yes
Molecular Formula
C3H5BR
Molecular Weight
120.980000
Exact Mass
119.957460
InChI
InChI=1S/C3H5Br/c1-2-3-4/h2H,1,3H2
InChIKey
BHELZAPQIKSEDF-UHFFFAOYSA-N
Physical Properties
Melting Point
-182 °F (USCG, 1999)
-119 °C
Boiling Point
158 °F at 760 mmHg (USCG, 1999)
71.3 °C at 760 mm Hg
Density
1.4161 at 68 °F (USCG, 1999) - Denser than water; will sink
1.398 at 20 °C/4 °C
Physical Description
Allyl bromide appears as a clear colorless to light yellow liquid with an irritating unpleasant odor. Flash point 30 °F. Irritates eyes, skin, and respiratory system. Toxic by skin absorption. Denser than water and slightly soluble in water.
Colorless to light yellow liquid with an irritating, unpleasant odor; [Hawley] Colorless liquid
Appearance
Colorless to light yellow liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
4
Fraction Csp3
0.33
Rotatable bonds
1
Molar refractivity
23.99
TPSA
0.0000
LogP / Solubility
WLOGP
1.57
MLOGP
1.37
XLogP3
1.8
Consensus LogP
1.58
Log S (ESOL)
-1.51
Class (ESOL)
Soluble
Log S (Ali)
-1.68
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.87
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)
-2.35
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
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