4-(benzyloxy)-2,3-dihydro-1H-inden-1-ol

• ChemBase ID: 271677
• Molecular Formular: C16H16O2
• Molecular Mass: 240.29704
• Monoisotopic Mass: 240.11502975
• SMILES: c12c(C(CC1)O)cccc2OCc1ccccc1
• Canonical SMILES: OC1CCc2c1cccc2OCc1ccccc1
• InChI: InChI=1S/C16H16O2/c17-15-10-9-14-13(15)7-4-8-16(14)18-11-12-5-2-1-3-6-12/h1-8,15,17H,9-11H2
• InChIKey: UNXNDFUEAHMICK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-2,3-dihydro-1H-inden-1-ol
• IUPAC Traditional name: 4-(benzyloxy)-2,3-dihydro-1H-inden-1-ol
• Synonyms: 4-(benzyloxy)-2,3-dihydro-1H-inden-1-ol

Database IDs

• MDL Number: MFCD18089408
• PubChem SID: 164327587
• PubChem CID: 23083055

CALCULATED PROPERTIES

• Acid pKa: 14.420748
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3169222
• LogD (pH = 7.4): 3.3169222
• Log P: 3.3169222
• Molar Refractivity: 71.5305 cm^3
• Polarizability: 27.78174 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 3.205

Product Information

• Purity: 95%