6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carbaldehyde

• ChemBase ID: 237279
• Molecular Formular: C12H14O
• Molecular Mass: 174.23896
• Monoisotopic Mass: 174.10446507
• SMILES: c12c(CCCCC1C=O)cccc2
• Canonical SMILES: O=CC1CCCCc2c1cccc2
• InChI: InChI=1S/C12H14O/c13-9-11-7-2-1-5-10-6-3-4-8-12(10)11/h3-4,6,8-9,11H,1-2,5,7H2
• InChIKey: RQORLPGPBSEBHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21321745
• PubChem SID: 164293189
• PubChem CID: 54280705

CALCULATED PROPERTIES

• Acid pKa: 15.911937
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.934197
• LogD (pH = 7.4): 2.934197
• Log P: 2.934197
• Molar Refractivity: 53.4557 cm^3
• Polarizability: 20.65689 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.316

Product Information

• Purity: 95%