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1173022-54-2 molecular structure
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1-bromo-4-nitro(1,2,3,4,5,6-13C6)benzene

ChemBase ID: 136084
Molecular Formular: C6H4BrNO2
Molecular Mass: 207.96138903
Monoisotopic Mass: 206.9626694
SMILES and InChIs

SMILES:
[13cH]1[13cH][13c]([13cH][13cH][13c]1[N+](=O)[O-])Br
Canonical SMILES:
Br[13c]1[13cH][13cH][13c]([13cH][13cH]1)[N+](=O)[O-]
InChI:
InChI=1S/C6H4BrNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKey:
ZDFBKZUDCQQKAC-IDEBNGHGSA-N

Cite this record

CBID:136084 http://www.chembase.cn/molecule-136084.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-4-nitro(1,2,3,4,5,6-13C6)benzene
IUPAC Traditional name
1-bromo-4-nitro(1,2,3,4,5,6-13C6)benzene
Synonyms
4-Bromonitrobenzene-13C6
对溴硝基苯-13C6
CAS Number
1173022-54-2
MDL Number
MFCD08702930
PubChem SID
162230355
PubChem CID
54541021

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
643734 external link Add to cart Please log in.
Data Source Data ID
PubChem 54541021 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6819825  LogD (pH = 7.4) 2.6819825 
Log P 2.6819825  Molar Refractivity 41.0055 cm3
Polarizability 15.189291 Å3 Polar Surface Area 45.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
125-127 °C(lit.) expand Show data source
Boiling Point
255-256 °C(lit.) expand Show data source
Mass Shift
M+6 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
3459 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
3 expand Show data source
Risk Statements
22-33 expand Show data source
Safety Statements
26-36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H317-H373 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 3459 6.1/PG 3 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 207.90 by atom % calculation expand Show data source
Linear Formula
Br13C6H4NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 643734 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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