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

• ChemBase ID: 151939
• Molecular Formular: C16H12O
• Molecular Mass: 220.26588
• Monoisotopic Mass: 220.088815
• SMILES: CC(=O)c1ccc2cc3ccccc3cc2c1
• Canonical SMILES: CC(=O)c1ccc2c(c1)cc1c(c2)cccc1
• InChI: InChI=1S/C16H12O/c1-11(17)12-6-7-15-9-13-4-2-3-5-14(13)10-16(15)8-12/h2-10H,1H3
• InChIKey: DQFWGPPCMONVDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(anthracen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(anthracen-2-yl)ethanone
• Synonyms: 1-(2-anthracenyl)ethanone; 1-(2-Anthracenyl)ethanone; 1-(2-Anthracenyl)acetone; 2-Acetylanthracene; 2-Anthryl Methyl Ketone; 2-Acetylanthracene; 4-乙酰基菲; 2-乙酰基蒽

Database IDs

• CAS Number: 10210-32-9
• MDL Number: MFCD00156727
• PubChem SID: 162246085; 24880323
• PubChem CID: 5175067

CALCULATED PROPERTIES

• Acid pKa: 16.022795
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.509847
• LogD (pH = 7.4): 3.509847
• Log P: 3.509847
• Molar Refractivity: 69.3612 cm^3
• Polarizability: 29.332296 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Hot Acetone; Hot Benzene
• Apperance: Powder; Yellow Powder
• Melting Point: 102-105°C; 188-192°C; 189-192 °C(lit.)

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%; 98%
• Empirical Formula (Hill Notation): C16H12O

DETAILS

Sigma Aldrich - 566780

Packaging
1 g in glass bottle

Toronto Research Chemicals - A168400

An organic fluorophore

REFERENCES

• Burstein, E., et al.: Photochem. Photobiol., 64, 316 (1996)
• Patil, S., et al.: Bioorg. Med. Chem., 15, 1212 (1996)