8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-5-ol

• ChemBase ID: 58702
• Molecular Formular: C12H8O2
• Molecular Mass: 184.19072
• Monoisotopic Mass: 184.0524295
• SMILES: o1c2c(cccc2)c2c1cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)oc1c2cccc1
• InChI: InChI=1S/C12H8O2/c13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h1-7,13H
• InChIKey: GOQIZPVZGYUGIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-5-ol
• IUPAC Traditional name: 8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-5-ol
• Synonyms: Dibenzo[b,d]furan-3-ol

Database IDs

• MDL Number: MFCD00094159
• PubChem SID: 162063465
• PubChem CID: 88450

CALCULATED PROPERTIES

• Acid pKa: 9.030477
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8475547
• LogD (pH = 7.4): 2.837698
• Log P: 2.8476818
• Molar Refractivity: 53.2077 cm^3
• Polarizability: 22.929277 Å^3
• Polar Surface Area: 33.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false