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CAS 25837-05-2 ETHYLBENZENE-D10 molecular structure lightbox
CAS RN: 25837-05-2

ETHYLBENZENE-D10

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  • Product code: starshine_CAS25837-05-2
  • Purity/Analytical Methods: >99.0%
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25837-05-2 / ethylbenzene

Standard CAS: 25837-05-2 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
25837-05-2
Multi CAS
No
Molecular Formula
C8H10
Molecular Weight
106.160000
Exact Mass
106.078250
SMILES
CCC1=CC=CC=C1
InChI
InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKey
YNQLUTRBYVCPMQ-UHFFFAOYSA-N

Physical Properties

Melting Point
-139 °F (NTP, 1992) -94.95 °C -95 °C -139 °F
Boiling Point
277.2 °F at 760 mmHg (NTP, 1992) 136.2 °C 136 °C 277 °F
Density
0.867 at 68 °F (USCG, 1999) - Less dense than water; will float 0.8626 g/cu cm at 25 °C Density of saturated vapor-air mixture at 760 mm Hg (air= 1): 1.03 (26 °C); specific dispersion: 174.6 Cricital density: 2.67 mmol/cu m; critical volume: 374.0 cu m/mol Relative density (water = 1): 0.9
Physical Description
Ethylbenzene appears as a clear colorless liquid with an aromatic odor. Flash point 59 °F. Less dense than water (at 7.2 lb / gal) and insoluble in water. Hence floats on water. Vapors heavier than air. Used as a solvent and to make other chemicals. Water or Solvent Wet Solid, Liquid; Liquid; Gas or Vapor Colorless liquid with an aromatic odor; [NIOSH] COLOURLESS LIQUID WITH AROMATIC ODOUR. Colorless liquid with an aromatic odor.
Appearance
Colorless liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
Molar refractivity
35.82
TPSA
0.0000

LogP / Solubility

WLOGP
2.25
MLOGP
1.97
XLogP3
3.1
Consensus LogP
2.44
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.05
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.34
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)
-1.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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