methyl 2-(tetraphen-7-yl)acetate

• ChemBase ID: 161200
• Molecular Formular: C21H16O2
• Molecular Mass: 300.35054
• Monoisotopic Mass: 300.11502975
• SMILES: c1ccc2c(c1)cc1c(ccc3c1cccc3)c2CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c2ccccc2cc2c1ccc1c2cccc1
• InChI: InChI=1S/C21H16O2/c1-23-21(22)13-20-17-9-5-3-7-15(17)12-19-16-8-4-2-6-14(16)10-11-18(19)20/h2-12H,13H2,1H3
• InChIKey: NPXQCYDDEJLMFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(tetraphen-7-yl)acetate
• IUPAC Traditional name: methyl 2-(tetraphen-7-yl)acetate
• Synonyms: Methyl Benz[a]anthracene-7-acetate; Benz[a]anthracene-7-acetic Acid Methyl Ester

Database IDs

• CAS Number: 63018-40-6
• PubChem SID: 162255335
• PubChem CID: 44261

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7253184
• LogD (pH = 7.4): 4.7253184
• Log P: 4.7253184
• Molar Refractivity: 91.4853 cm^3
• Polarizability: 39.43458 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Tetrahydrofuran
• Apperance: Brown Solid

DETAILS

Toronto Research Chemicals - B183575

Benzanthracene derivative. Intermediate in the synthesis of growth-inhibitory polycyclic compounds.

REFERENCES

• Badger, G. M. & Cook, J. W.; J. Chem. Soc. 409 (1940)