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117890-45-6 molecular structure
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1-bromo(2-13C)ethane

ChemBase ID: 149446
Molecular Formular: C2H5Br
Molecular Mass: 109.95775484
Monoisotopic Mass: 108.960817
SMILES and InChIs

SMILES:
[13CH3]CBr
Canonical SMILES:
[13CH3]CBr
InChI:
InChI=1S/C2H5Br/c1-2-3/h2H2,1H3/i1+1
InChIKey:
RDHPKYGYEGBMSE-OUBTZVSYSA-N

Cite this record

CBID:149446 http://www.chembase.cn/molecule-149446.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo(2-13C)ethane
IUPAC Traditional name
1-bromo(2-13C)ethane
Synonyms
Ethyl-2-13C bromide
Bromoethane-2-13C
乙基溴-2-13C
溴乙烷-2-13C
CAS Number
117890-45-6
MDL Number
MFCD00190280
PubChem SID
162243611
24872384
PubChem CID
16213389

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
488267 external link Add to cart Please log in.
Data Source Data ID
PubChem 16213389 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.378318  LogD (pH = 7.4) 1.378318 
Log P 1.378318  Molar Refractivity 19.0444 cm3
Polarizability 7.291442 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
-119 °C(lit.) expand Show data source
Boiling Point
37-40 °C(lit.) expand Show data source
Flash Point
-23 °C expand Show data source
-9.4 °F expand Show data source
Density
1.473 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.424(lit.) expand Show data source
Mass Shift
M+1 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
UN Number
1891 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11 expand Show data source
Safety Statements
16 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H302-H351 expand Show data source
GHS Precautionary statements
P210-P281 expand Show data source
RID/ADR
UN 1891 6.1/PG 2 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 109.95 by atom % calculation expand Show data source
Linear Formula
13CH3CH2Br expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 488267 external link
Packaging
1 g in ampule
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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