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110127-07-6 molecular structure
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1,3-dibromo-2-methyl-5-nitrobenzene

ChemBase ID: 302316
Molecular Formular: C7H5Br2NO2
Molecular Mass: 294.9281
Monoisotopic Mass: 292.86870241
SMILES and InChIs

SMILES:
Cc1c(cc(cc1Br)[N+](=O)[O-])Br
Canonical SMILES:
[O-][N+](=O)c1cc(Br)c(c(c1)Br)C
InChI:
InChI=1S/C7H5Br2NO2/c1-4-6(8)2-5(10(11)12)3-7(4)9/h2-3H,1H3
InChIKey:
HGDQAFSQPJJIFA-UHFFFAOYSA-N

Cite this record

CBID:302316 http://www.chembase.cn/molecule-302316.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-dibromo-2-methyl-5-nitrobenzene
IUPAC Traditional name
1,3-dibromo-2-methyl-5-nitrobenzene
Synonyms
2,6-Dibromo-4-nitrotoluene
2,6-二溴-4-硝基甲苯
CAS Number
110127-07-6
EC Number
000-000-0
MDL Number
MFCD00151807
Beilstein Number
3259701

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9641566  LogD (pH = 7.4) 3.9641566 
Log P 3.9641566  Molar Refractivity 52.6653 cm3
Polarizability 20.051159 Å3 Polar Surface Area 43.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
54-57°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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