(2H9)pyren-1-yl acetate

• ChemBase ID: 177140
• Molecular Formular: C18H12O2
• Molecular Mass: 260.28668
• Monoisotopic Mass: 260.08372962
• SMILES: c12cccc3c1c1c(cc3)ccc(c1cc2)OC(=O)C
• Canonical SMILES: CC(=O)Oc1ccc2c3c1ccc1c3c(cc2)ccc1
• InChI: InChI=1S/C18H12O2/c1-11(19)20-16-10-8-14-6-5-12-3-2-4-13-7-9-15(16)18(14)17(12)13/h2-10H,1H3
• InChIKey: XMAPHCGFUPXIEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₉)pyren-1-yl acetate
• IUPAC Traditional name: (^2H₉)pyren-1-yl acetate
• Synonyms: 1-Acetoxypyrene-d9; 1-Pyrenol-d9 Acetate

Database IDs

• PubChem SID: 164233050
• PubChem CID: 71751885

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8911884
• LogD (pH = 7.4): 3.8911884
• Log P: 3.8911884
• Molar Refractivity: 77.855 cm^3
• Polarizability: 34.15279 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; DCM; Ethyl Acetate
• Apperance: Light Brown Solid