1,2-bis(propan-2-yl)benzene

• ChemBase ID: 291821
• Molecular Formular: C12H18
• Molecular Mass: 162.27132
• Monoisotopic Mass: 162.14085058
• SMILES: CC(C)c1c(cccc1)C(C)C
• Canonical SMILES: CC(c1ccccc1C(C)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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-bis(propan-2-yl)benzene
• IUPAC Traditional name: 1,2-diisopropylbenzene
• Synonyms: 1,2-Diisopropylbenzene

Database IDs

• CAS Number: 25321-09-9
• MDL Number: MFCD00054263
• PubChem SID: 180677352
• PubChem CID: 11345

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.463264
• LogD (pH = 7.4): 4.463264
• Log P: 4.463264
• Molar Refractivity: 54.4396 cm^3
• Polarizability: 21.310192 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%