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23102-86-5 molecular structure
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sodium (13C)formate

ChemBase ID: 135242
Molecular Formular: CHNaO2
Molecular Mass: 68.99986484
Monoisotopic Mass: 68.99077839
SMILES and InChIs

SMILES:
[13CH](=O)[O-].[Na+]
Canonical SMILES:
[O-][13CH]=O.[Na+]
InChI:
InChI=1S/CH2O2.Na/c2-1-3;/h1H,(H,2,3);/q;+1/p-1/i1+1;
InChIKey:
HLBBKKJFGFRGMU-YTBWXGASSA-M

Cite this record

CBID:135242 http://www.chembase.cn/molecule-135242.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium (13C)formate
IUPAC Traditional name
sodium (13C)formate
Synonyms
Formic-13C,d acid, sodium salt
Sodium formate-13C,d
Formic-13C acid sodium salt
Sodium formate-13C
甲酸-13C,d 钠盐
甲酸钠-13C,d
甲酸-13C 钠盐
甲酸钠-13C
CAS Number
23102-86-5
1215684-17-5
MDL Number
MFCD00064569
MFCD04113758
PubChem SID
24856884
162229517
PubChem CID
16211807

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16211807 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Donor LogD (pH = 5.5) -1.5255477 
LogD (pH = 7.4) -3.257304  Log P -0.27204442 
Molar Refractivity 18.9903 cm3 Polarizability 3.1383486 Å3
Polar Surface Area 40.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 4.269118 
H Acceptors

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
259-262 °C(lit.) expand Show data source
Mass Shift
M+1 expand Show data source
M+2 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Isotopic Purity
98 atom % D expand Show data source
99 atom % 13C expand Show data source
Mol. Weight
mol wt 68.99 by atom % calculation expand Show data source
mol wt 69.98 by atom % calculation expand Show data source
Linear Formula
D13CO2Na expand Show data source
H13CO2Na expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 279412 external link
Packaging
1 g 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.
Sigma Aldrich - 607487 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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