8-(chloromethyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one

• ChemBase ID: 310778
• Molecular Formular: C13H9ClO2
• Molecular Mass: 232.66236
• Monoisotopic Mass: 232.02910721
• SMILES: c12c3C(=O)OCc2ccc(c1ccc3)CCl
• Canonical SMILES: ClCc1ccc2c3c1cccc3C(=O)OC2
• InChI: InChI=1S/C13H9ClO2/c14-6-8-4-5-9-7-16-13(15)11-3-1-2-10(8)12(9)11/h1-5H,6-7H2
• InChIKey: RUKIAFYRUHSJCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(chloromethyl)-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(12),5(13),6,8,10-pentaen-2-one
• IUPAC Traditional name: 8-(chloromethyl)-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(12),5(13),6,8,10-pentaen-2-one
• Synonyms: 6-(chloromethyl)-1H,3H-benzo[de]isochromen-1-one

Database IDs

• CAS Number: 1018-47-9
• MDL Number: MFCD00683109

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1046689
• LogD (pH = 7.4): 3.1046689
• Log P: 3.1046689
• Molar Refractivity: 62.955 cm^3
• Polarizability: 25.172352 Å^3
• Polar Surface Area: 26.3 Å^2