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1184977-20-5 molecular structure
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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 and InChIs

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

Cite this record

CBID:166971 http://www.chembase.cn/molecule-166971.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
1184977-20-5
PubChem SID
162261104
PubChem CID
45038958

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC D425442 external link Add to cart
PubChem 45038958 external link
Data Source Data ID Price
TRC
D425442 external link Add to cart Please log in.
Data Source Data ID
PubChem 45038958 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8157396  LogD (pH = 7.4) 2.8157396 
Log P 2.8157396  Molar Refractivity 48.5941 cm3
Polarizability 14.80266 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Hexane expand Show data source
Methanol expand Show data source
Apperance
Colourless Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D425442 external link
An intermediate in the synthesis of Efavirenz-d4 (E425002).

REFERENCES

REFERENCES

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

PATENTS

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INTERNET

INTERNET

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