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93952-10-4 molecular structure
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bromodichloro(13C)methane

ChemBase ID: 136591
Molecular Formular: CHBrCl2
Molecular Mass: 164.82129484
Monoisotopic Mass: 162.86722223
SMILES and InChIs

SMILES:
[13CH](Cl)(Cl)Br
Canonical SMILES:
Cl[13CH](Br)Cl
InChI:
InChI=1S/CHBrCl2/c2-1(3)4/h1H/i1+1
InChIKey:
FMWLUWPQPKEARP-OUBTZVSYSA-N

Cite this record

CBID:136591 http://www.chembase.cn/molecule-136591.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bromodichloro(13C)methane
IUPAC Traditional name
bromodichloro(13C)methane
Synonyms
Dichlorobromomethane-13C
Bromodichloromethane-13C
Dichloromonobromomethane-13C
Monobromodichloromethane-13C
NSC 8018-13C
Bromodichloromethane-13C
CAS Number
93952-10-4
MDL Number
MFCD20264879
PubChem SID
162230861
PubChem CID
11105706

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11105706 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9756733  LogD (pH = 7.4) 1.9756733 
Log P 1.9756733  Molar Refractivity 24.1758 cm3
Polarizability 9.547835 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)
Boiling Point
87 °C(lit.) expand Show data source
Density
1.992 g/mL at 25 °C(lit.) expand Show data source
Mass Shift
M+1 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) 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
22-37/38-40-41 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
GHS Pictograms
GHS05 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
H302-H315-H318-H335-H351 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Purity
97% (CP) expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Certificate of Analysis
Download expand Show data source
Mol. Weight
mol wt 164.81 by atom % calculation expand Show data source
Linear Formula
Br13CHCl2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 741841 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.
Toronto Research Chemicals - B683417 external link
The labelled analogue of a volatile halogenated methane present in trace amounts in drinking water as a result of the water treatment process. It is also present in swimming pools due to chlorination and can be used as tracers to identify water leaks. It

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Nestmann, E.R. et al.: Water Chlorin. Env. Impact Health. Eff., 4, 1151 (1983)
  • • Hargesheimer, E.E. et al.: Am. J. Water Works Assoc., 40, 631 (1983)
  • • Stanaback, R.J.: Tech. Pap. Soc. Plast. Engin., 23, 262 (1983)
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PATENTS

PATENTS

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INTERNET

INTERNET

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