1-benzofuran-7-ol

• ChemBase ID: 88114
• Molecular Formular: C8H6O2
• Molecular Mass: 134.13204
• Monoisotopic Mass: 134.03677943
• SMILES: Oc1cccc2c1occ2
• Canonical SMILES: Oc1cccc2c1occ2
• InChI: InChI=1S/C8H6O2/c9-7-3-1-2-6-4-5-10-8(6)7/h1-5,9H
• InChIKey: WXVRAHOQLYAQCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzofuran-7-ol
• IUPAC Traditional name: 1-benzofuran-7-ol
• Synonyms: 1-Benzofuran-7-ol; 7-Hydroxybenzo[b]furan

Database IDs

• CAS Number: 4790-81-2
• MDL Number: MFCD03788248
• PubChem SID: 162075153
• PubChem CID: 78515

CALCULATED PROPERTIES

• Acid pKa: 8.011878
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8274803
• LogD (pH = 7.4): 1.7346846
• Log P: 1.8288039
• Molar Refractivity: 36.88 cm^3
• Polarizability: 15.321532 Å^3
• Polar Surface Area: 33.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-43°C
• Boiling Point: 240°C

Safety Information

• Storage Warning: Irritant/Air Sensitive/Store under Argon/Keep Cold