1-(2,2-dibromoethenyl)(2,2,3,3-2H4)cyclopropane

• ChemBase ID: 166971
• Molecular Formular: C5H6Br2
• Molecular Mass: 225.90914
• Monoisotopic Mass: 223.88362419
• SMILES: C1CC1C=C(Br)Br
• Canonical SMILES: BrC(=CC1CC1)Br
• InChI: InChI=1S/C5H6Br2/c6-5(7)3-4-1-2-4/h3-4H,1-2H2
• InChIKey: LRBNUEQKNNQJFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-dibromoethenyl)(2,2,3,3-^2H₄)cyclopropane
• IUPAC Traditional name: 1-(2,2-dibromoethenyl)(2,2,3,3-^2H₄)cyclopropane
• Synonyms: (2,2-Dibromoethenyl)cyclopropane-d4; 1-(2,2-Dibromoethenyl)-2,2,3,3-d4-cyclopropane

Database IDs

• CAS Number: 1184977-20-5
• PubChem SID: 162261104
• PubChem CID: 45038958

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8157396
• LogD (pH = 7.4): 2.8157396
• Log P: 2.8157396
• Molar Refractivity: 48.5941 cm^3
• Polarizability: 14.80266 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Hexane; Methanol
• Apperance: Colourless Oil

DETAILS

Toronto Research Chemicals - D425442

An intermediate in the synthesis of Efavirenz-d4 (E425002).

REFERENCES

• Young, S.D., et al.: Antimicrob. Ag. Chemother., 39, 2602 (1995)