(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methanol

• ChemBase ID: 31716
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: O1c2c(CC1(C)C)cc(cc2)CO
• Canonical SMILES: OCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C11H14O2/c1-11(2)6-9-5-8(7-12)3-4-10(9)13-11/h3-5,12H,6-7H2,1-2H3
• InChIKey: UGPFVEHEGNFEEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methanol
• IUPAC Traditional name: (2,2-dimethyl-3H-1-benzofuran-5-yl)methanol
• Synonyms: (2,2-Dimethyl-2,3-dihydro-benzofuran-5-yl)-methanol

Database IDs

• MDL Number: MFCD09157553
• PubChem SID: 160995023
• PubChem CID: 41445936

CALCULATED PROPERTIES

• Acid pKa: 15.037179
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.785265
• LogD (pH = 7.4): 1.785265
• Log P: 1.785265
• Molar Refractivity: 51.7037 cm^3
• Polarizability: 20.015104 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false