3-(propan-2-yloxy)phenol

• ChemBase ID: 271862
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: c1c(OC(C)C)cccc1O
• Canonical SMILES: CC(Oc1cccc(c1)O)C
• InChI: InChI=1S/C9H12O2/c1-7(2)11-9-5-3-4-8(10)6-9/h3-7,10H,1-2H3
• InChIKey: GZMVGNWHSXIDKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yloxy)phenol
• IUPAC Traditional name: 3-isopropoxyphenol
• Synonyms: 3-(propan-2-yloxy)phenol

Database IDs

• MDL Number: MFCD11103458
• PubChem SID: 164327772
• PubChem CID: 235373

CALCULATED PROPERTIES

• Acid pKa: 9.481729
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2853472
• LogD (pH = 7.4): 2.281831
• Log P: 2.2853923
• Molar Refractivity: 43.6695 cm^3
• Polarizability: 17.130722 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.412

Product Information

• Purity: 95%