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159301-45-8 molecular structure
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2-(chloromethyl)(2-13C)oxirane

ChemBase ID: 135194
Molecular Formular: C3H5ClO
Molecular Mass: 93.51685484
Monoisotopic Mass: 93.0062473
SMILES and InChIs

SMILES:
C1[13CH](O1)CCl
Canonical SMILES:
ClC[13CH]1CO1
InChI:
InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2/i3+1
InChIKey:
BRLQWZUYTZBJKN-LBPDFUHNSA-N

Cite this record

CBID:135194 http://www.chembase.cn/molecule-135194.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(chloromethyl)(2-13C)oxirane
IUPAC Traditional name
2-(chloromethyl)(2-13C)oxirane
Synonyms
Epichlorohydrin-2-13C
环氧氯丙烷-2-13C
CAS Number
159301-45-8
MDL Number
MFCD04118163
PubChem SID
162229469
PubChem CID
13000881

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
604372 external link Add to cart Please log in.
Data Source Data ID
PubChem 13000881 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.6772814  LogD (pH = 7.4) 0.6772814 
Log P 0.6772814  Molar Refractivity 20.057 cm3
Polarizability 8.123073 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-57 °C(lit.) expand Show data source
Boiling Point
115-117 °C(lit.) expand Show data source
Flash Point
33 °C expand Show data source
91.4 °F expand Show data source
Density
1.196 g/mL at 25 °C expand Show data source
Mass Shift
M+1 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
45-10-23/24/25-34-43 expand Show data source
Safety Statements
53-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H226-H301-H311-H314-H317-H331-H350 expand Show data source
GHS Precautionary statements
P201-P261-P280-P301 + P310-P305 + P351 + P338-P310 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Contains
hydroquinone as stabilizer expand Show data source
Mol. Weight
mol wt 93.52 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
13CC2H5ClO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 604372 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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