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286367-80-4 molecular structure
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2-iodo(1-13C)acetic acid

ChemBase ID: 139767
Molecular Formular: C2H3IO2
Molecular Mass: 186.94114484
Monoisotopic Mass: 186.92113217
SMILES and InChIs

SMILES:
C([13C](=O)O)I
Canonical SMILES:
O[13C](=O)CI
InChI:
InChI=1S/C2H3IO2/c3-1-2(4)5/h1H2,(H,4,5)/i2+1
InChIKey:
JDNTWHVOXJZDSN-VQEHIDDOSA-N

Cite this record

CBID:139767 http://www.chembase.cn/molecule-139767.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-iodo(1-13C)acetic acid
IUPAC Traditional name
iodo(13C)acetic acid
Synonyms
Iodoacetic acid-1-13C
碘乙酸-1-13C
CAS Number
286367-80-4
MDL Number
MFCD00083993
PubChem SID
162234015
PubChem CID
71310324

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
604119 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310324 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0473845  H Acceptors
H Donor LogD (pH = 5.5) -1.6969876 
LogD (pH = 7.4) -2.7464745  Log P 0.7222152 
Molar Refractivity 25.7275 cm3 Polarizability 10.510372 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
77-79 °C(lit.) expand Show data source
Mass Shift
M+1 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
2923 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
1 expand Show data source
Risk Statements
25-35 expand Show data source
Safety Statements
22-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H314 expand Show data source
GHS Precautionary statements
P280-P301 + P310-P305 + P351 + P338-P310 expand Show data source
RID/ADR
UN 2923 8/PG 1 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 186.93 by atom % calculation expand Show data source
Linear Formula
ICH213CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 604119 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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