CAS RN: 25321-09-9
Diisopropylbenzene (mixture of isomers)
Product Availability
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4 package records4 with current stock1 grade group
- Product code: ICTD0929
- Purity/Analytical Methods: >97.0%(GC)
25321-09-9 / 1,2-di(propan-2-yl)benzene
Basic Information
CAS
25321-09-9
Multi CAS
No
Molecular Formula
C12H18
Molecular Weight
162.270000
Exact Mass
162.140851
SMILES
CC(C)C1=CC=CC=C1C(C)C
InChI
InChI=1S/C12H18/c1-9(2)11-7-5-6-8-12(11)10(3)4/h5-10H,1-4H3
InChIKey
OKIRBHVFJGXOIS-UHFFFAOYSA-N
Physical Properties
Melting Point
-57 °C
Boiling Point
205 °C
204 °C at 760 mm Hg
Boiling point: 115.4 °C @ 50 mm Hg
203-205 °C
Density
0.9 (water=1)
0.8701 at 20 °C/4 °C
0.9 g/cm³
Relative density of the vapour/air-mixture at 20 °C (air = 1): 1
Physical Description
Liquid
Colorless liquid; [ICSC] Clear amber liquid; [CAMEO]
Colorless liquid; [HSDB]
COLOURLESS LIQUID WITH PUNGENT ODOUR.
Appearance
Clear, colorless liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
Molar refractivity
54.62
TPSA
0.0000
LogP / Solubility
WLOGP
3.93
MLOGP
3.46
XLogP3
4.2
Consensus LogP
3.86
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.22
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
