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3013-38-5 molecular structure
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1-(bromomethyl)-2,4-dinitrobenzene

ChemBase ID: 295707
Molecular Formular: C7H5BrN2O4
Molecular Mass: 261.0296
Monoisotopic Mass: 259.94326865
SMILES and InChIs

SMILES:
c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])CBr
Canonical SMILES:
BrCc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
InChI:
InChI=1S/C7H5BrN2O4/c8-4-5-1-2-6(9(11)12)3-7(5)10(13)14/h1-3H,4H2
InChIKey:
ZDBJFAWRZSOCMM-UHFFFAOYSA-N

Cite this record

CBID:295707 http://www.chembase.cn/molecule-295707.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(bromomethyl)-2,4-dinitrobenzene
IUPAC Traditional name
1-(bromomethyl)-2,4-dinitrobenzene
Synonyms
2,4-Dinitrobenzyl bromide
2,4-二硝基苄溴
CAS Number
3013-38-5
MDL Number
MFCD00792410
PubChem SID
180681238
PubChem CID
7021026

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 7021026 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6259515  LogD (pH = 7.4) 2.6259515 
Log P 2.6259515  Molar Refractivity 51.5494 cm3
Polarizability 19.031637 Å3 Polar Surface Area 86.28 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
50-52°C expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN3261 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
20-26-36/37/39-45-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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