8-oxatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-4-ol

• ChemBase ID: 234168
• Molecular Formular: C12H12O2
• Molecular Mass: 188.22248
• Monoisotopic Mass: 188.08372962
• SMILES: c12c(oc3c1cc(cc3)O)CCCC2
• Canonical SMILES: Oc1ccc2c(c1)c1CCCCc1o2
• InChI: InChI=1S/C12H12O2/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h5-7,13H,1-4H2
• InChIKey: DLFLWVYSSLYVBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-4-ol
• IUPAC Traditional name: 8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-4-ol
• Synonyms: 6,7,8,9-tetrahydrodibenzo[b,d]furan-2-ol

Database IDs

• CAS Number: 1133-79-5
• MDL Number: MFCD01412879
• PubChem SID: 164290078
• PubChem CID: 121024

CALCULATED PROPERTIES

• Acid pKa: 9.447508
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.045103
• LogD (pH = 7.4): 3.0413008
• Log P: 3.0451517
• Molar Refractivity: 54.3937 cm^3
• Polarizability: 21.798302 Å^3
• Polar Surface Area: 33.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 3.607

Product Information

• Purity: 95%