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86318-33-4 molecular structure
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1,3-dibromo(1,3-13C2)propane

ChemBase ID: 134686
Molecular Formular: C3H6Br2
Molecular Mass: 203.87304968
Monoisotopic Mass: 201.89033387
SMILES and InChIs

SMILES:
C([13CH2]Br)[13CH2]Br
Canonical SMILES:
Br[13CH2]C[13CH2]Br
InChI:
InChI=1S/C3H6Br2/c4-2-1-3-5/h1-3H2/i2+1,3+1
InChIKey:
VEFLKXRACNJHOV-SUEIGJEOSA-N

Cite this record

CBID:134686 http://www.chembase.cn/molecule-134686.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-dibromo(1,3-13C2)propane
IUPAC Traditional name
1,3-dibromo(1,3-13C2)propane
Synonyms
1,3-Dibromopropane-1,3-13C2
1,3-二溴丙烷-1,3-13C2
CAS Number
86318-33-4
MDL Number
MFCD00083934
PubChem SID
162228962
PubChem CID
71308864

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
588016 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308864 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9314549  LogD (pH = 7.4) 1.9314549 
Log P 1.9314549  Molar Refractivity 31.488 cm3
Polarizability 12.185403 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
-34 °C(lit.) expand Show data source
Boiling Point
167 °C(lit.) expand Show data source
Flash Point
132.8 °F expand Show data source
56 °C expand Show data source
Density
2.008 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
Harmful Harmful (Xn) expand Show data source
UN Number
1993 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
10-22-38-51/53 expand Show data source
Safety Statements
16-26-36-61 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H302-H315 expand Show data source
RID/ADR
UN 1993 3/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 203.86 by atom % calculation expand Show data source
Linear Formula
Br13CH2CH213CH2Br expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 588016 external link
Packaging
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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