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1681-52-3 molecular structure
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2-chloro(1-13C)acetic acid

ChemBase ID: 147859
Molecular Formular: C2H3ClO2
Molecular Mass: 95.48967484
Monoisotopic Mass: 94.98551185
SMILES and InChIs

SMILES:
C([13C](=O)O)Cl
Canonical SMILES:
O[13C](=O)CCl
InChI:
InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)/i2+1
InChIKey:
FOCAUTSVDIKZOP-VQEHIDDOSA-N

Cite this record

CBID:147859 http://www.chembase.cn/molecule-147859.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro(1-13C)acetic acid
IUPAC Traditional name
chloro(13C)acetic acid
Synonyms
Chloroacetic acid-1-13C
氯乙酸-1-13C
CAS Number
1681-52-3
MDL Number
MFCD00083918
PubChem SID
162242041
24872399
PubChem CID
16213395

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
488496 external link Add to cart Please log in.
Data Source Data ID
PubChem 16213395 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.05571  H Acceptors
H Donor LogD (pH = 5.5) -2.0975466 
LogD (pH = 7.4) -3.1535952  Log P 0.3139981 
Molar Refractivity 17.3969 cm3 Polarizability 6.995691 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
60-63 °C(lit.) expand Show data source
Boiling Point
189 °C(lit.) expand Show data source
Flash Point
126 °C expand Show data source
258.8 °F expand Show data source
Density
1.596 g/mL expand Show data source
Mass Shift
M+1 expand Show data source
UN Number
1751 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
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H314-H400 expand Show data source
GHS Precautionary statements
P273-P280-P301 + P310-P305 + P351 + P338-P310 expand Show data source
RID/ADR
UN 1751 6.1/PG 2 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 95.48 by atom % calculation expand Show data source
Linear Formula
ClCH213CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 488496 external link
Packaging
250 mg in glass bottle
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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