2-(hydroxymethyl)-2,3-dihydro-1H-inden-1-ol

• ChemBase ID: 118991
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: C1(C(Cc2c1cccc2)CO)O
• Canonical SMILES: OCC1Cc2c(C1O)cccc2
• InChI: InChI=1S/C10H12O2/c11-6-8-5-7-3-1-2-4-9(7)10(8)12/h1-4,8,10-12H,5-6H2
• InChIKey: NVDVBBPSEMNODG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107229
• PubChem CID: 3357120

CALCULATED PROPERTIES

• Acid pKa: 14.117507
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.71997124
• LogD (pH = 7.4): 0.7199711
• Log P: 0.71997124
• Molar Refractivity: 46.7562 cm^3
• Polarizability: 18.117964 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true