1-(phenanthren-3-yl)ethan-1-one

• ChemBase ID: 147222
• Molecular Formular: C16H12O
• Molecular Mass: 220.26588
• Monoisotopic Mass: 220.088815
• SMILES: CC(=O)c1ccc2ccc3ccccc3c2c1
• Canonical SMILES: CC(=O)c1ccc2c(c1)c1ccccc1cc2
• InChI: InChI=1S/C16H12O/c1-11(17)14-9-8-13-7-6-12-4-2-3-5-15(12)16(13)10-14/h2-10H,1H3
• InChIKey: JKVNPRNAHRHQDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(phenanthren-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(phenanthren-3-yl)ethanone
• Synonyms: 3-Acetylphenanthrene; 1-(Phenanthren-3-yl)ethanone; 3-乙酰基菲

Database IDs

• CAS Number: 2039-76-1
• EC Number: 218-020-5
• MDL Number: MFCD00001169
• PubChem SID: 24890605; 162241413
• PubChem CID: 74867

CALCULATED PROPERTIES

• Acid pKa: 16.013819
• 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: 29.333986 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-71 °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: 90%; 97%
• Grade: technical grade
• Empirical Formula (Hill Notation): C16H12O

DETAILS

Sigma Aldrich - A19407

Other Notes
Remainder 2-acetylphenanthrene
Packaging
5, 25 g in glass bottle