(propan-2-yloxy)benzene

• ChemBase ID: 82947
• Molecular Formular: C9H12O
• Molecular Mass: 136.19098
• Monoisotopic Mass: 136.088815
• SMILES: O(c1ccccc1)C(C)C
• Canonical SMILES: CC(Oc1ccccc1)C
• InChI: InChI=1S/C9H12O/c1-8(2)10-9-6-4-3-5-7-9/h3-8H,1-2H3
• InChIKey: ZYNMJJNWXVKJJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (propan-2-yloxy)benzene
• IUPAC Traditional name: isopropoxybenzene
• Synonyms: 1-Isopropoxybenzene; isopropoxybenzene

Database IDs

• CAS Number: 2741-16-4
• MDL Number: MFCD00048288
• PubChem SID: 162070066
• PubChem CID: 75966

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5889575
• LogD (pH = 7.4): 2.5889575
• Log P: 2.5889575
• Molar Refractivity: 41.6886 cm^3
• Polarizability: 16.551128 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.899

Product Information

• Purity: 95%; 95+%