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100900-34-3 molecular structure
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2-bromo(1-13C)propanoic acid

ChemBase ID: 137229
Molecular Formular: C3H5BrO2
Molecular Mass: 153.96725484
Monoisotopic Mass: 152.95064624
SMILES and InChIs

SMILES:
CC([13C](=O)O)Br
Canonical SMILES:
CC([13C](=O)O)Br
InChI:
InChI=1S/C3H5BrO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/i3+1
InChIKey:
MONMFXREYOKQTI-LBPDFUHNSA-N

Cite this record

CBID:137229 http://www.chembase.cn/molecule-137229.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo(1-13C)propanoic acid
IUPAC Traditional name
2-bromo(1-13C)propanoic acid
Synonyms
2-Bromopropionic acid-1-13C
2-溴丙酸-1-13C
CAS Number
100900-34-3
MDL Number
MFCD00064203
PubChem SID
162231494
24857050
PubChem CID
16211824

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
282456 external link Add to cart Please log in.
Data Source Data ID
PubChem 16211824 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8647847  H Acceptors
H Donor LogD (pH = 5.5) -1.515819 
LogD (pH = 7.4) -2.4203494  Log P 1.0682576 
Molar Refractivity 24.8743 cm3 Polarizability 9.901194 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)
Boiling Point
203 °C(lit.) expand Show data source
Flash Point
100 °C expand Show data source
212 °F expand Show data source
Density
1.7 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.4749(lit.) expand Show data source
Mass Shift
M+1 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3261 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
22-34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
RID/ADR
UN 3261 8/PG 2 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 153.96 by atom % calculation expand Show data source
Linear Formula
CH3CH(Br)13CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 282456 external link
Packaging
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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