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1173019-12-9 molecular structure
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[4-nitro(1,2,3,4,5,6-13C6)phenyl]hydrazine

ChemBase ID: 136196
Molecular Formular: C6H7N3O2
Molecular Mass: 159.09460903
Monoisotopic Mass: 159.07395551
SMILES and InChIs

SMILES:
[13cH]1[13cH][13c]([13cH][13cH][13c]1NN)[N+](=O)[O-]
Canonical SMILES:
NN[13c]1[13cH][13cH][13c]([13cH][13cH]1)[N+](=O)[O-]
InChI:
InChI=1S/C6H7N3O2/c7-8-5-1-3-6(4-2-5)9(10)11/h1-4,8H,7H2/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKey:
KMVPXBDOWDXXEN-IDEBNGHGSA-N

Cite this record

CBID:136196 http://www.chembase.cn/molecule-136196.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-nitro(1,2,3,4,5,6-13C6)phenyl]hydrazine
IUPAC Traditional name
[4-nitro(1,2,3,4,5,6-13C6)phenyl]hydrazine
Synonyms
p-Nitrophenyl-13C6-hydrazine
4-Nitrophenyl-13C6-hydrazine
对硝基苯-13C6-肼
4-硝基苯-13C6-肼
CAS Number
1173019-12-9
MDL Number
MFCD12546036
PubChem SID
162230467
PubChem CID
71309661

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
704385 external link Add to cart Please log in.
Data Source Data ID
PubChem 71309661 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.42573  H Acceptors
H Donor LogD (pH = 5.5) 1.1623845 
LogD (pH = 7.4) 1.3027383  Log P 1.3048726 
Molar Refractivity 43.0894 cm3 Polarizability 14.791496 Å3
Polar Surface Area 83.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
156 °C (dec.) expand Show data source
Mass Shift
M+6 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3376 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
4.1 expand Show data source
Packing Group
1 expand Show data source
Risk Statements
5-11-22-36/37/38-43 expand Show data source
Safety Statements
16-26-36/37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H319-H334-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338-P342 + P311 expand Show data source
RID/ADR
UN 3376 4.1/PG 1 expand Show data source
Purity
97% (CP) expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 159.04 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
13C6H7N3O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 704385 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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