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2219-52-5 molecular structure
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O-{2-[(2H)hydroxy]ethyl}(2H)

ChemBase ID: 140675
Molecular Formular: C2H6O2
Molecular Mass: 62.06784
Monoisotopic Mass: 62.03677943
SMILES and InChIs

SMILES:
OCCO
Canonical SMILES:
OCCO
InChI:
InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
InChIKey:
LYCAIKOWRPUZTN-UHFFFAOYSA-N

Cite this record

CBID:140675 http://www.chembase.cn/molecule-140675.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
O-{2-[(2H)hydroxy]ethyl}(2H)
IUPAC Traditional name
O-{2-[(2H)hydroxy]ethyl}(2H)
Synonyms
Ethylene glycol-(OD)2
乙二醇-(OD)2
CAS Number
2219-52-5
MDL Number
MFCD00075277
PubChem SID
162234916
24861206
PubChem CID
10986148

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
343811 external link Add to cart Please log in.
Data Source Data ID
PubChem 10986148 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.830189  H Acceptors
H Donor LogD (pH = 5.5) -1.2086791 
LogD (pH = 7.4) -1.2086791  Log P -1.2086791 
Molar Refractivity 14.5536 cm3 Polarizability 5.8506713 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-13 °C(lit.) expand Show data source
Boiling Point
196-198 °C(lit.) expand Show data source
Flash Point
110 °C expand Show data source
230 °F expand Show data source
Density
1.148 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.429(lit.) expand Show data source
Mass Shift
M+2 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Mol. Weight
mol wt 64.09 expand Show data source
Linear Formula
DOCH2CH2OD expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 343811 external link
Packaging
1, 10 g in ampule

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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