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284474-46-0 molecular structure
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2-iodo(2H4)ethan-1-ol

ChemBase ID: 139718
Molecular Formular: C2H5IO
Molecular Mass: 171.96497
Monoisotopic Mass: 171.93851278
SMILES and InChIs

SMILES:
C(CI)O
Canonical SMILES:
OCCI
InChI:
InChI=1S/C2H5IO/c3-1-2-4/h4H,1-2H2
InChIKey:
QSECPQCFCWVBKM-UHFFFAOYSA-N

Cite this record

CBID:139718 http://www.chembase.cn/molecule-139718.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-iodo(2H4)ethan-1-ol
IUPAC Traditional name
2-iodo(2H4)ethanol
Synonyms
2-Iodoethanol-1,1,2,2-d4
2-碘乙醇-1,1,2,2-d4
CAS Number
284474-46-0
MDL Number
MFCD01075419
PubChem SID
162233966
PubChem CID
71310295

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
614750 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310295 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.030041  H Acceptors
H Donor LogD (pH = 5.5) 0.6057783 
LogD (pH = 7.4) 0.6057783  Log P 0.6057783 
Molar Refractivity 25.9908 cm3 Polarizability 10.375118 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
85 °C/25 mmHg(lit.) expand Show data source
Flash Point
149 °F expand Show data source
65 °C expand Show data source
Density
2.257 g/mL at 25 °C expand Show data source
Mass Shift
M+4 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2810 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
25-53 expand Show data source
Safety Statements
45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 expand Show data source
GHS Precautionary statements
P301 + P310 expand Show data source
RID/ADR
UN 2810 6.1/PG 2 expand Show data source
Purity
98% (CP) expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Contains
copper as stabilizer expand Show data source
Mol. Weight
mol wt 175.91 by atom % calculation expand Show data source
Linear Formula
ICD2CD2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 614750 external link
Packaging
500 mg in ampule
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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