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88170-33-6 molecular structure
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1-bromo(1-13C)dodecane

ChemBase ID: 134753
Molecular Formular: C12H25Br
Molecular Mass: 250.22355484
Monoisotopic Mass: 249.11731764
SMILES and InChIs

SMILES:
CCCCCCCCCCC[13CH2]Br
Canonical SMILES:
CCCCCCCCCCC[13CH2]Br
InChI:
InChI=1S/C12H25Br/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-12H2,1H3/i12+1
InChIKey:
PBLNBZIONSLZBU-HNHCFKFXSA-N

Cite this record

CBID:134753 http://www.chembase.cn/molecule-134753.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo(1-13C)dodecane
IUPAC Traditional name
1-bromo(1-13C)dodecane
Synonyms
Lauryl bromide-1-13C
1-Bromododecane-1-13C
Lauryl bromide-12,12,12-d3
1-Bromododecane-12,12,12-d3
月桂基溴-1-13C
1-溴十二烷-1-13C
月桂基溴-12,12,12-d3
1-溴十二烷-12,12,12-d3
CAS Number
88170-33-6
MDL Number
MFCD00190279
PubChem SID
162229029
24881210
24872279
PubChem CID
12389884

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12389884 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.9019585  LogD (pH = 7.4) 5.9019585 
Log P 5.9019585  Molar Refractivity 64.9774 cm3
Polarizability 25.407633 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 10  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-11--9 °C(lit.) expand Show data source
Boiling Point
134-135 °C/6 mmHg(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.042 g/mL at 25 °C expand Show data source
1.050 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.458(lit.) expand Show data source
Mass Shift
M+1 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
99 atom % D expand Show data source
Mol. Weight
mol wt 250.21 by atom % calculation expand Show data source
mol wt 252.24 by atom % calculation expand Show data source
Linear Formula
CD3(CH2)10CH2Br expand Show data source
CH3(CH2)1013CH2Br expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 487503 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.
Sigma Aldrich - 588318 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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