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

• ChemBase ID: 109269
• Molecular Formular: C16H12O
• Molecular Mass: 220.26588
• Monoisotopic Mass: 220.088815
• SMILES: CC(=O)c1cc2c(cccc2)c2c1cccc2
• Canonical SMILES: CC(=O)c1cc2ccccc2c2c1cccc2
• InChI: InChI=1S/C16H12O/c1-11(17)16-10-12-6-2-3-7-13(12)14-8-4-5-9-15(14)16/h2-10H,1H3
• InChIKey: UIFAWZBYTTXSOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(phenanthren-9-yl)ethan-1-one
• IUPAC Traditional name: 1-(phenanthren-9-yl)ethanone
• Synonyms: 9-ACETYLPHENANTHRENE; 9-Acetylphenanthrene; 9-乙酰基菲

Database IDs

• CAS Number: 784-04-3; 2039-77-2
• EC Number: 218-021-0; 212-315-2
• MDL Number: MFCD00001176
• PubChem SID: 162094929; 24890607
• PubChem CID: 74868

CALCULATED PROPERTIES

• Acid pKa: 15.8116
• 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: 29.340351 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-74 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H12O

DETAILS

MP Biomedicals - 05210397

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A19601

Packaging
1, 10 g in glass bottle