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33458-49-0 molecular structure
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1,2-dibromo(1,2-13C2)ethane

ChemBase ID: 138213
Molecular Formular: C2H4Br2
Molecular Mass: 189.84646968
Monoisotopic Mass: 187.8746838
SMILES and InChIs

SMILES:
[13CH2]([13CH2]Br)Br
Canonical SMILES:
Br[13CH2][13CH2]Br
InChI:
InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2/i1+1,2+1
InChIKey:
PAAZPARNPHGIKF-ZDOIIHCHSA-N

Cite this record

CBID:138213 http://www.chembase.cn/molecule-138213.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-dibromo(1,2-13C2)ethane
IUPAC Traditional name
1,2-dibromo(1,2-13C2)ethane
Synonyms
Ethylene-13C2 dibromide
1,2-Dibromoethane-13C2
乙撑-13C2 二溴
1,2-二溴乙烷-13C2
CAS Number
33458-49-0
MDL Number
MFCD00142466
PubChem SID
24872250
162232471
PubChem CID
12998452

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
487198 external link Add to cart Please log in.
Data Source Data ID
PubChem 12998452 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8714951  LogD (pH = 7.4) 1.8714951 
Log P 1.8714951  Molar Refractivity 26.6226 cm3
Polarizability 10.465909 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
8-11 °C(lit.) expand Show data source
Boiling Point
131-132 °C(lit.) expand Show data source
Density
2.203 g/mL at 25 °C expand Show data source
Mass Shift
M+2 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
1605 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
1 expand Show data source
Risk Statements
45-23/24/25-36/37/38-51/53 expand Show data source
Safety Statements
53-45-61 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H315-H319-H331-H335-H350-H411 expand Show data source
GHS Precautionary statements
P201-P261-P273-P280-P301 + P310-P305 + P351 + P338 expand Show data source
RID/ADR
UN 1605 6.1/PG 1 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 189.83 by atom % calculation expand Show data source
Linear Formula
Br13CH213CH2Br expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 487198 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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