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117890-48-9 molecular structure
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1-chloro(2-13C)ethane

ChemBase ID: 135352
Molecular Formular: C2H5Cl
Molecular Mass: 65.50675484
Monoisotopic Mass: 65.01133268
SMILES and InChIs

SMILES:
[13CH3]CCl
Canonical SMILES:
[13CH3]CCl
InChI:
InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3/i1+1
InChIKey:
HRYZWHHZPQKTII-OUBTZVSYSA-N

Cite this record

CBID:135352 http://www.chembase.cn/molecule-135352.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro(2-13C)ethane
IUPAC Traditional name
1-chloro(2-13C)ethane
Synonyms
Ethyl chloride-2-13C
Chloroethane-2-13C
乙基氯-2-13C
氯乙烷-2-13C
CAS Number
117890-48-9
MDL Number
MFCD01075593
PubChem SID
162229626
PubChem CID
71309232

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
588814 external link Add to cart Please log in.
Data Source Data ID
PubChem 71309232 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1928227  LogD (pH = 7.4) 1.1928227 
Log P 1.1928227  Molar Refractivity 16.0609 cm3
Polarizability 6.2497373 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
12.3 °C(lit.) expand Show data source
Flash Point
-50 °C expand Show data source
-58 °F expand Show data source
Mass Shift
M+1 expand Show data source
European Hazard Symbols
Highly flammable Highly flammable (F+) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1037 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
2.1 expand Show data source
Risk Statements
12-40-52/53 expand Show data source
Safety Statements
9-16-33-36/37-61 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H220-H280-H351-H412 expand Show data source
GHS Precautionary statements
P210-P273-P281-P410 + P403 expand Show data source
RID/ADR
UN 1037 2.1 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Linear Formula
13CH3CH2Cl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 588814 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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