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95387-98-7 molecular structure
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(1-13C)prop-2-enoic acid

ChemBase ID: 151396
Molecular Formular: C3H4O2
Molecular Mass: 73.05531484
Monoisotopic Mass: 73.02448421
SMILES and InChIs

SMILES:
C=C[13C](=O)O
Canonical SMILES:
O[13C](=O)C=C
InChI:
InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/i3+1
InChIKey:
NIXOWILDQLNWCW-LBPDFUHNSA-N

Cite this record

CBID:151396 http://www.chembase.cn/molecule-151396.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1-13C)prop-2-enoic acid
IUPAC Traditional name
(1-13C)prop-2-enoic acid
Synonyms
Acrylic acid-1-13C
丙烯酸-1-13C
CAS Number
95387-98-7
MDL Number
MFCD00143548
PubChem SID
162245550
24872314
PubChem CID
12999056

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
487899 external link Add to cart Please log in.
Data Source Data ID
PubChem 12999056 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.7158084  H Acceptors
H Donor LogD (pH = 5.5) -0.31655344 
LogD (pH = 7.4) -2.0941725  Log P 0.5329473 
Molar Refractivity 17.2914 cm3 Polarizability 6.5794563 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
13 °C(lit.) expand Show data source
Boiling Point
139 °C(lit.) expand Show data source
Density
1.065 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.4202(lit.) expand Show data source
Mass Shift
M+1 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
UN Number
2218 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
10-20/21/22-35-50 expand Show data source
Safety Statements
26-36/37/39-45-61 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H226-H302-H312-H314-H332-H400 expand Show data source
GHS Precautionary statements
P273-P280-P305 + P351 + P338-P310 expand Show data source
RID/ADR
UN 2218 8/PG 2 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Impurities
≤5% water expand Show data source
Contains
hydroquinone as stabilizer expand Show data source
Mol. Weight
mol wt 73.05 by atom % calculation expand Show data source
Linear Formula
H2C=CH13CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 487899 external link
Packaging
250 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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