ethyl 3-(anthracen-9-yl)propanoate

• ChemBase ID: 160726
• Molecular Formular: C19H18O2
• Molecular Mass: 278.34502
• Monoisotopic Mass: 278.13067982
• SMILES: c1ccc2c(c1)c(c1c(c2)cccc1)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c2ccccc2cc2c1cccc2
• InChI: InChI=1S/C19H18O2/c1-2-21-19(20)12-11-18-16-9-5-3-7-14(16)13-15-8-4-6-10-17(15)18/h3-10,13H,2,11-12H2,1H3
• InChIKey: VZVCKDRAXQXTTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(anthracen-9-yl)propanoate
• IUPAC Traditional name: ethyl 3-(anthracen-9-yl)propanoate
• Synonyms: 3-(9-Anthracenyl)propionic Acid; 3-(9-Anthryl)propionic Acid; 3-(Anthracen-9-yl)propanoic Acid; β-Anthrylpropionic Acid; 9-Anthracenepropanoic Acid

Database IDs

• CAS Number: 41034-83-7
• PubChem SID: 162254861
• PubChem CID: 15508993

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.537218
• LogD (pH = 7.4): 4.537218
• Log P: 4.537218
• Molar Refractivity: 84.3847 cm^3
• Polarizability: 35.478252 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - A678435

A 9-substituted derivative of the polycyclic aromatic hydrocarbon (PAH) Anthracene (A678400).