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

• ChemBase ID: 55911
• Molecular Formular: C13H8O2
• Molecular Mass: 196.20142
• Monoisotopic Mass: 196.0524295
• SMILES: c12c(oc3c1cccc3)ccc(c2)C=O
• Canonical SMILES: O=Cc1ccc2c(c1)c1ccccc1o2
• InChI: InChI=1S/C13H8O2/c14-8-9-5-6-13-11(7-9)10-3-1-2-4-12(10)15-13/h1-8H
• InChIKey: OVJMIWIVPWPZMN-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-hexaene-4-carbaldehyde; 8-oxatricyclo[7.4.0.0?,?]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbaldehyde
• IUPAC Traditional name: 8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene-4-carbaldehyde; 8-oxatricyclo[7.4.0.0?,?]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbaldehyde
• Synonyms: Dibenzo[b,d]furan-2-carbaldehyde; Dibenzo[b,d]furan-2-carboxaldehyde 97%

Database IDs

• CAS Number: 5397-82-0
• MDL Number: MFCD00136272
• PubChem SID: 162060674
• PubChem CID: 220843

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8637495
• LogD (pH = 7.4): 2.8637495
• Log P: 2.8637495
• Molar Refractivity: 57.8108 cm^3
• Polarizability: 24.220837 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-74°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%