1-(pyren-1-yl)ethan-1-one

• ChemBase ID: 148887
• Molecular Formular: C18H12O
• Molecular Mass: 244.28728
• Monoisotopic Mass: 244.088815
• SMILES: CC(=O)c1ccc2ccc3cccc4c3c2c1cc4
• Canonical SMILES: CC(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1
• InChI: InChI=1S/C18H12O/c1-11(19)15-9-7-14-6-5-12-3-2-4-13-8-10-16(15)18(14)17(12)13/h2-10H,1H3
• InChIKey: KCIJNJVCFPSUBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyren-1-yl)ethan-1-one
• IUPAC Traditional name: 1-acetylpyrene
• Synonyms: 1-Acetylpyrene; 1-乙酰基芘

Database IDs

• CAS Number: 3264-21-9
• MDL Number: MFCD00021663
• PubChem SID: 24864377; 162243059
• PubChem CID: 96251

CALCULATED PROPERTIES

• Acid pKa: 15.856071
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.841575
• LogD (pH = 7.4): 3.841575
• Log P: 3.841575
• Molar Refractivity: 77.1254 cm^3
• Polarizability: 33.550926 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-89 °C(lit.); 86-89°C

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C18H12O

DETAILS

Sigma Aldrich - 391425

Packaging
10 g in glass bottle