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1020720-09-5 molecular structure
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1-bromo-2-nitro(2H4)benzene

ChemBase ID: 136599
Molecular Formular: C6H4BrNO2
Molecular Mass: 202.00546
Monoisotopic Mass: 200.94254037
SMILES and InChIs

SMILES:
c1ccc(c(c1)[N+](=O)[O-])Br
Canonical SMILES:
[O-][N+](=O)c1ccccc1Br
InChI:
InChI=1S/C6H4BrNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H
InChIKey:
ORPVVAKYSXQCJI-UHFFFAOYSA-N

Cite this record

CBID:136599 http://www.chembase.cn/molecule-136599.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-2-nitro(2H4)benzene
IUPAC Traditional name
1-bromo-2-nitro(2H4)benzene
Synonyms
1-Bromo-2-nitrobenzene-d4
2-Bromonitrobenzene-d4
2-Nitrobromobenzene-d4
2-Nitrophenyl-d4 Bromide
NSC 403836-d4
1-Bromo-2-nitrobenze-d4
CAS Number
1020720-09-5
MDL Number
MFCD06658745
PubChem SID
162230869
PubChem CID
45038460

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45038460 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 15.214935 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)
Solubility
Acetone expand Show data source
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethanol expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
40-41°C expand Show data source
40-42 °C(lit.) expand Show data source
Flash Point
112 °C expand Show data source
233.6 °F expand Show data source
Mass Shift
M+4 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
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
20/21/22 expand Show data source
Safety Statements
36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H332 expand Show data source
GHS Precautionary statements
P280 expand Show data source
RID/ADR
UN 3459 6.1/PG 3 expand Show data source
Purity
98% (CP) expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Certificate of Analysis
Download expand Show data source
Mol. Weight
mol wt 205.95 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
C6D4BrNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 723886 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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