bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol

• ChemBase ID: 245225
• Molecular Formular: C8H8O
• Molecular Mass: 120.14852
• Monoisotopic Mass: 120.05751488
• SMILES: c12c(C(C1)O)cccc2
• Canonical SMILES: OC1Cc2c1cccc2
• InChI: InChI=1S/C8H8O/c9-8-5-6-3-1-2-4-7(6)8/h1-4,8-9H,5H2
• InChIKey: SKLKSDFOCXHYOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol
• IUPAC Traditional name: bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol
• Synonyms: bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol

Database IDs

• MDL Number: MFCD00798161
• PubChem SID: 164301135
• PubChem CID: 562415

CALCULATED PROPERTIES

• Acid pKa: 14.524152
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3055516
• LogD (pH = 7.4): 1.3055516
• Log P: 1.3055516
• Molar Refractivity: 35.8537 cm^3
• Polarizability: 13.819852 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.109

Product Information

• Purity: 95%