(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methanol

• ChemBase ID: 75359
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: O1C(Cc2c1c(ccc2)CO)(C)C
• Canonical SMILES: OCc1cccc2c1OC(C2)(C)C
• InChI: InChI=1S/C11H14O2/c1-11(2)6-8-4-3-5-9(7-12)10(8)13-11/h3-5,12H,6-7H2,1-2H3
• InChIKey: LKFXMRFTJVYQMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methanol
• IUPAC Traditional name: (2,2-dimethyl-3H-1-benzofuran-7-yl)methanol
• Synonyms: (2,3-Dihydro-2,2-dimethyl-1-benzofuran-7-yl)methanol; 2,2-Dimethyl-7-(hydroxymethyl)-2,3-dihydrobenzo[b]furan 97%; (2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methanol

Database IDs

• CAS Number: 38002-89-0
• MDL Number: MFCD04038956
• PubChem SID: 162040277
• PubChem CID: 2795472

CALCULATED PROPERTIES

• Acid pKa: 14.725134
• 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: 20.015411 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55.7-61.8°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%