1-(anthracen-2-yl)propan-2-one

• ChemBase ID: 798719
• Molecular Formular: C17H14O
• Molecular Mass: 234.29246
• Monoisotopic Mass: 234.10446507
• SMILES: C(C(=O)C)c1ccc2cc3ccccc3cc2c1
• Canonical SMILES: CC(=O)Cc1ccc2c(c1)cc1c(c2)cccc1
• InChI: InChI=1S/C17H14O/c1-12(18)8-13-6-7-16-10-14-4-2-3-5-15(14)11-17(16)9-13/h2-7,9-11H,8H2,1H3
• InChIKey: XWFUTGBBJGDTRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(anthracen-2-yl)propan-2-one
• IUPAC Traditional name: 1-(anthracen-2-yl)propan-2-one
• Synonyms: 1-(2-anthracenyl)acetone

Database IDs

• CAS Number: 10210-32-9

CALCULATED PROPERTIES

• Acid pKa: 15.600523
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.919573
• LogD (pH = 7.4): 3.919573
• Log P: 3.919573
• Molar Refractivity: 73.8171 cm^3
• Polarizability: 31.192415 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%