1-(anthracen-9-yl)ethan-1-one

• ChemBase ID: 87163
• Molecular Formular: C16H12O
• Molecular Mass: 220.26588
• Monoisotopic Mass: 220.088815
• SMILES: O=C(c1c2c(cc3ccccc13)cccc2)C
• Canonical SMILES: CC(=O)c1c2ccccc2cc2c1cccc2
• InChI: InChI=1S/C16H12O/c1-11(17)16-14-8-4-2-6-12(14)10-13-7-3-5-9-15(13)16/h2-10H,1H3
• InChIKey: NXXNVJDXUHMAHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(anthracen-9-yl)ethan-1-one
• IUPAC Traditional name: 9-acetylanthracene
• Synonyms: 9-Acetylanthracene 98%; 9-Acetylanthracene; 9-ACETYLANTHRACENE; 9-Anthryl methyl ketone; 9-乙酰基蒽

Database IDs

• CAS Number: 784-04-3
• EC Number: 212-315-2
• MDL Number: MFCD00001259
• Beilstein Number: 1370056
• PubChem SID: 24890517; 162074279
• PubChem CID: 69911

CALCULATED PROPERTIES

• Acid pKa: 15.674576
• 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: 29.341387 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-76°C; 75-76 °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: 96%; 98%
• Empirical Formula (Hill Notation): C16H12O

DETAILS

MP Biomedicals - 05202375

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A12607

Packaging
5, 25 g in glass bottle