CAS RN: 22581-63-1
DibroMoethane-d4
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS22581-63-1
- Purity/Analytical Methods: >99.0%
22581-63-1 / 1,2-dibromoethane
Basic Information
CAS
22581-63-1
Multi CAS
No
Molecular Formula
C2H4Br2
Molecular Weight
187.860000
Exact Mass
187.865930
SMILES
C(CBr)Br
InChI
InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2/i1D2,2D2
InChIKey
PAAZPARNPHGIKF-LNLMKGTHSA-N
Physical Properties
Melting Point
49.9 °F (NTP, 1992)
9.8 °C
10 °C
50 °F
Boiling Point
268 to 270 °F at 760 mmHg (NTP, 1992)
131.3 °C
131 °C
268 °F
Density
2.18 at 68 °F (USCG, 1999) - Denser than water; will sink
2.16832 g/cu cm at 25 °C
Relative density (water = 1): 2.2
2.17
Physical Description
Ethylene dibromide appears as a clear colorless liquid with a sweetish odor. Density 18.1 lb /gal. Slightly soluble in water. Soluble in most organic solvents and thinners. Noncombustible. Very toxic by inhalation, skin absorption or ingestion. Used as a solvent, scavenger for lead in gasoline, grain fumigant and in the manufacture of other chemicals.
Liquid
Colorless liquid or solid (below 50 degrees F) with a sweet odor. [fumigant] [NIOSH]
COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR. TURNS BROWN ON EXPOSURE TO LIGHT.
Colorless liquid or solid (below 50 °F) with a sweet odor.
Appearance
Heavy liquid
Colorless liquid or solid (below 50 degrees F)
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
4
Fraction Csp3
1
Rotatable bonds
1
Molar refractivity
27.59
TPSA
0.0000
LogP / Solubility
WLOGP
1.78
MLOGP
1.56
XLogP3
2
Consensus LogP
1.78
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.48
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)
-2.6
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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