2-(2,7-dichloro-9H-fluoren-4-yl)oxirane

• ChemBase ID: 175969
• Molecular Formular: C15H10Cl2O
• Molecular Mass: 277.1453
• Monoisotopic Mass: 276.0108703
• SMILES: c1(cc(c2c(c1)Cc1c2ccc(c1)Cl)C1CO1)Cl
• Canonical SMILES: Clc1ccc2c(c1)Cc1c2c(cc(c1)Cl)C1CO1
• InChI: InChI=1S/C15H10Cl2O/c16-10-1-2-12-8(4-10)3-9-5-11(17)6-13(15(9)12)14-7-18-14/h1-2,4-6,14H,3,7H2
• InChIKey: GVFBXSRAIWZONX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,7-dichloro-9H-fluoren-4-yl)oxirane
• IUPAC Traditional name: 2-(2,7-dichloro-9H-fluoren-4-yl)oxirane
• Synonyms: (2,7-Dichloro-9H-fluoren-4-yl)oxirane; 2-(2,7-Dichloro-9H-fluoren-4-yl)oxirane; 5-Oxiranyl-2,7-dichlorofluorene

Database IDs

• CAS Number: 53221-14-0
• PubChem SID: 164231879
• PubChem CID: 46911991

CALCULATED PROPERTIES

• LogD (pH = 7.4): 4.7111278
• Log P: 4.7111278
• Molar Refractivity: 73.7513 cm^3
• Polarizability: 29.66481 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 16.614063
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7111278

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - O846915

Lumefantrine intermediate.

REFERENCES

• Atkinson, E., et al.: J. Med. Chem., 17, 1009 (1974)