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

• ChemBase ID: 69714
• Molecular Formular: C16H12O
• Molecular Mass: 220.26588
• Monoisotopic Mass: 220.088815
• SMILES: c1c(ccc2c3ccccc3ccc12)C(=O)C
• Canonical SMILES: CC(=O)c1ccc2c(c1)ccc1c2cccc1
• InChI: InChI=1S/C16H12O/c1-11(17)13-8-9-16-14(10-13)7-6-12-4-2-3-5-15(12)16/h2-10H,1H3
• InChIKey: CWILMKDSVMROHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(phenanthren-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(phenanthren-2-yl)ethanone
• Synonyms: 2-Acetylphenanthrene; 2-Acetylphenanthrene; 2-乙酰基菲

Database IDs

• CAS Number: 5960-69-0; 10210-32-9
• EC Number: 227-730-4
• MDL Number: MFCD00001171
• PubChem SID: 162035439; 24890602
• PubChem CID: 80060

CALCULATED PROPERTIES

• Acid pKa: 16.021484
• 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: 29.334167 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-145 °C(lit.)

Safety Information

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

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C16H12O

DETAILS

MP Biomedicals - 05206370

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A19202

Packaging
1, 5 g in glass bottle