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7439-87-4 molecular structure
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1-iodo(2,2,2-2H3)ethane

ChemBase ID: 146855
Molecular Formular: C2H5I
Molecular Mass: 155.96557
Monoisotopic Mass: 155.94359816
SMILES and InChIs

SMILES:
CCI
Canonical SMILES:
CCI
InChI:
InChI=1S/C2H5I/c1-2-3/h2H2,1H3
InChIKey:
HVTICUPFWKNHNG-UHFFFAOYSA-N

Cite this record

CBID:146855 http://www.chembase.cn/molecule-146855.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-iodo(2,2,2-2H3)ethane
IUPAC Traditional name
1-iodo(2,2,2-2H3)ethane
Synonyms
Ethyl-2,2,2-d3 iodide
Iodoethane-2,2,2-d3
乙基碘-2,2,2-d3
碘乙烷-2,2,2-d3
CAS Number
7439-87-4
MDL Number
MFCD00144496
PubChem SID
24872352
162241047
PubChem CID
11019147

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
489778 external link Add to cart Please log in.
Data Source Data ID
PubChem 11019147 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8085958  LogD (pH = 7.4) 1.8085958 
Log P 1.8085958  Molar Refractivity 24.2931 cm3
Polarizability 9.6257 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)
Melting Point
-108 °C(lit.) expand Show data source
Boiling Point
69-73 °C(lit.) expand Show data source
Flash Point
161.6 °F expand Show data source
72 °C expand Show data source
Density
1.987 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.509(lit.) expand Show data source
Mass Shift
M+3 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20-36/37/38-42/43-53 expand Show data source
Safety Statements
23-26-36/37-45 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H317-H319-H334 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338-P342 + P311 expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Contains
copper as stabilizer expand Show data source
Mol. Weight
mol wt 158.93 by atom % calculation expand Show data source
Linear Formula
CD3CH2I expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 489778 external link
Packaging
5 g in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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