2,3-dihydro-1-benzofuran-5-ol

• ChemBase ID: 50279
• Molecular Formular: C8H8O2
• Molecular Mass: 136.14792
• Monoisotopic Mass: 136.0524295
• SMILES: c12c(OCC2)ccc(c1)O
• Canonical SMILES: Oc1ccc2c(c1)CCO2
• InChI: InChI=1S/C8H8O2/c9-7-1-2-8-6(5-7)3-4-10-8/h1-2,5,9H,3-4H2
• InChIKey: JNYKOGUXPNAUIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1-benzofuran-5-ol
• IUPAC Traditional name: 2,3-dihydro-1-benzofuran-5-ol
• Synonyms: 2,3-Dihydro-1-benzofuran-5-ol; 2,3-Dihydro-5-hydroxy-1-benzofuran; 2,3-Dihydrobenzo[b]furan-5-ol; 2,3-Dihydro-5-hydroxybenzo[b]furan

Database IDs

• CAS Number: 40492-52-2
• MDL Number: MFCD09029838
• PubChem SID: 162055042
• PubChem CID: 11126311

CALCULATED PROPERTIES

• Acid pKa: 9.991505
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5518838
• LogD (pH = 7.4): 1.5507927
• Log P: 1.5518978
• Molar Refractivity: 37.8117 cm^3
• Polarizability: 14.48319 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false