1,2,3,4-tetrahydrophenanthren-4-one

• ChemBase ID: 58494
• Molecular Formular: C14H12O
• Molecular Mass: 196.24448
• Monoisotopic Mass: 196.088815
• SMILES: c1ccc2c(c1)ccc1c2C(=O)CCC1
• Canonical SMILES: O=C1CCCc2c1c1ccccc1cc2
• InChI: InChI=1S/C14H12O/c15-13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h1-2,4,6,8-9H,3,5,7H2
• InChIKey: HQVRULPLURPAJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydrophenanthren-4-one
• IUPAC Traditional name: 2,3-dihydro-1H-phenanthren-4-one
• Synonyms: 2,3-Dihydrophenanthren-4(1H)-one; 2,3-Dihydro-4(1H)-phenanthrenone; 1,2-Dihydro-4(3H)-phenanthrenone; 2,3-Dihydrophenanthren-4(1H)-one; NSC 402373; NSC 46664; 1,2,3,4-Tetrahydrophenanthren-4-one; 4-Oxo-1,2,3,4-tetrahydrophenanthrene

Database IDs

• CAS Number: 778483-48-3; 778-48-3
• MDL Number: MFCD00028857
• PubChem SID: 162063257
• PubChem CID: 240461

CALCULATED PROPERTIES

• Acid pKa: 16.48368
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2706015
• LogD (pH = 7.4): 3.2706015
• Log P: 3.2706015
• Molar Refractivity: 60.7769 cm^3
• Polarizability: 24.622654 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Off-White Solid
• Melting Point: 67-70°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

DETAILS

Toronto Research Chemicals - T295685

Biodegradation product of Phenanthrene.

REFERENCES

• Singleton, D., et al.: Environ. Microbiol., 8, 1736 (2006)
• Sorensen, U., et al.: J. Med. Chem., 51, 7625 (2006)