8-oxa-9λ5-phosphatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-9-one

• ChemBase ID: 288443
• Molecular Formular: C12H9O2P
• Molecular Mass: 216.172421
• Monoisotopic Mass: 216.03401616
• SMILES: O=P1Oc2ccccc2c2ccccc12
• Canonical SMILES: O=P1Oc2ccccc2c2c1cccc2
• InChI: InChI=1S/C12H9O2P/c13-15-12-8-4-2-6-10(12)9-5-1-3-7-11(9)14-15/h1-8,15H
• InChIKey: VBQRUYIOTHNGOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-oxa-9λ^5-phosphatricyclo[8.4.0.0^2,^7]tetradeca-1(14),2,4,6,10,12-hexaen-9-one
• IUPAC Traditional name: 8-oxa-9λ^5-phosphatricyclo[8.4.0.0^2,^7]tetradeca-1(14),2,4,6,10,12-hexaen-9-one
• Synonyms: 6H-Dibenzo[c,e][1,2]oxaphosphinine 6-oxide

Database IDs

• CAS Number: 35948-25-5
• MDL Number: MFCD00040561
• PubChem SID: 180673974
• PubChem CID: 6328250

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.736
• LogD (pH = 7.4): 2.736
• Log P: 2.736
• Molar Refractivity: 58.8199 cm^3
• Polarizability: 24.486248 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%