CAS 95-63-6|PSEUDOCUMENE|psi-cumene|1,2,4-TRIMETHYLBENZENE|1,2,4-trimethylbenzene|Pseudocumene|Asymmetrical trimethylbenzene|1,2,4-trimethylbenzene|1,2,4-Trimethylbenzene|1,2,4-三甲基苯|偏三甲苯|1,2...

General Information

Structure

Molecular Formula

C₉H₁₂

Molecular Mass

120.19158

Exact Mass

120.09390038

Charge

InChI

InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3

InChIKey

GWHJZXXIDMPWGX-UHFFFAOYSA-N

Canonic Smiles

Cc1ccc(c(c1)C)C

Isomeric Smiles

Cc1c(cc(cc1)C)C

Calculated Properties

JChem

LogD (pH = 7.4)

3.51

LogD (pH = 5.5)

3.51

Log P

3.51

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Polar Surface Area

0.00

Polarizability

15.13

Molar Refractivity

41.18

LOG S

-2.90

Data Source

Names and Identifiers

Synonyms

PSEUDOCUMENEpsi-cumene1,2,4-TRIMETHYLBENZENEPseudocumeneAsymmetrical trimethylbenzene1,2,4-Trimethylbenzene偏三甲苯1,2,4-三甲基苯1,2,4-Trimethylbenzene 98%1,3,4-Trimethylbenzene1,2,4-TRIMETHYLBENZENE, CERTIFIED GRADE1,2,4-Trimethylbenzenepsi-CumenePsi-cumene1,3,4-TrimethylbenzeneUns-trimethylbenzenePseudocumolas-Trimethylbenzene1,2,4-trimethylbenzenePseudocumene

IUPAC Traditional name

1,2,4-trimethylbenzene

IUPAC name

1,2,4-trimethylbenzene

Names and Identifiers

Registration numbers

EC Number

247-099-9202-436-9

CAS Number

95-63-6

Beilstein Number

1903005