6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol

• ChemBase ID: 265934
• Molecular Formular: C11H14O
• Molecular Mass: 162.22826
• Monoisotopic Mass: 162.10446507
• SMILES: c12c(CCCCC1O)cccc2
• Canonical SMILES: OC1CCCCc2c1cccc2
• InChI: InChI=1S/C11H14O/c12-11-8-4-2-6-9-5-1-3-7-10(9)11/h1,3,5,7,11-12H,2,4,6,8H2
• InChIKey: ZBNIQZCMPPVSKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
• IUPAC Traditional name: 6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
• Synonyms: 6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol

Database IDs

• MDL Number: MFCD01659100
• PubChem SID: 164321844
• PubChem CID: 37171

CALCULATED PROPERTIES

• Acid pKa: 14.488065
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6392577
• LogD (pH = 7.4): 2.6392577
• Log P: 2.6392577
• Molar Refractivity: 49.6567 cm^3
• Polarizability: 19.3587 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 2.636

Product Information

• Purity: 95%