1-benzofuran-2-ylmethanol

• ChemBase ID: 80536
• Molecular Formular: C9H8O2
• Molecular Mass: 148.15862
• Monoisotopic Mass: 148.0524295
• SMILES: o1c(cc2ccccc12)CO
• Canonical SMILES: OCc1cc2c(o1)cccc2
• InChI: InChI=1S/C9H8O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-5,10H,6H2
• InChIKey: HSOMHPHYGAQRTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzofuran-2-ylmethanol
• IUPAC Traditional name: 1-benzofuran-2-ylmethanol
• Synonyms: 2-(Hydroxymethyl)-1-benzofuran; (1-Benzofuran-2-yl)methanol; 2-(Hydroxymethyl)benzo[b]furan; 1-Benzofuran-2-ylmethanol

Database IDs

• CAS Number: 55038-01-2
• MDL Number: MFCD00673995
• PubChem SID: 162067656
• PubChem CID: 2776263

CALCULATED PROPERTIES

• Acid pKa: 13.678614
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2850206
• LogD (pH = 7.4): 1.2850204
• Log P: 1.2850206
• Molar Refractivity: 41.5925 cm^3
• Polarizability: 17.173645 Å^3
• Polar Surface Area: 33.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 93-95°C/150mm
• Partition Coefficient: 1.349
• Hydrophobicity(logP): 1.664

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon/Keep Cold

Product Information

• Purity: 95%; 95+%