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155988-33-3 molecular structure
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1-bromo-2-[(E)-2-nitroethenyl]benzene

ChemBase ID: 142044
Molecular Formular: C8H6BrNO2
Molecular Mass: 228.04274
Monoisotopic Mass: 226.95819044
SMILES and InChIs

SMILES:
c1ccc(c(c1)/C=C/[N+](=O)[O-])Br
Canonical SMILES:
[O-][N+](=O)/C=C/c1ccccc1Br
InChI:
InChI=1S/C8H6BrNO2/c9-8-4-2-1-3-7(8)5-6-10(11)12/h1-6H/b6-5+
InChIKey:
QKFDNZXJABSGIO-AATRIKPKSA-N

Cite this record

CBID:142044 http://www.chembase.cn/molecule-142044.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-2-[(E)-2-nitroethenyl]benzene
IUPAC Traditional name
1-bromo-2-[(E)-2-nitroethenyl]benzene
Synonyms
trans-2-Bromo-β-nitrostyrene
反式-2-溴-β-硝基苯乙烯
CAS Number
155988-33-3
MDL Number
MFCD01317567
PubChem SID
24883180
162236275
PubChem CID
5383480

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
642215 external link Add to cart Please log in.
Data Source Data ID
PubChem 5383480 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8961005  LogD (pH = 7.4) 2.8961005 
Log P 2.8961005  Molar Refractivity 49.6711 cm3
Polarizability 18.630299 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
82-86 °C(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
Linear Formula
BrC6H4CH=CHNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 642215 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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