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100-13-0 molecular structure
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1-ethenyl-4-nitrobenzene

ChemBase ID: 42685
Molecular Formular: C8H7NO2
Molecular Mass: 149.14668
Monoisotopic Mass: 149.04767847
SMILES and InChIs

SMILES:
c1(ccc(C=C)cc1)[N+](=O)[O-]
Canonical SMILES:
C=Cc1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C8H7NO2/c1-2-7-3-5-8(6-4-7)9(10)11/h2-6H,1H2
InChIKey:
YFZHODLXYNDBSM-UHFFFAOYSA-N

Cite this record

CBID:42685 http://www.chembase.cn/molecule-42685.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethenyl-4-nitrobenzene
IUPAC Traditional name
1-ethenyl-4-nitrobenzene
Synonyms
1-Nitro-4-vinylbenzene
4-Nitrostyrene
4-硝基苯乙烯
CAS Number
100-13-0
MDL Number
MFCD00041254
PubChem SID
162047448
PubChem CID
7481

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7481 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6499321  LogD (pH = 7.4) 2.6499321 
Log P 2.6499321  Molar Refractivity 42.0648 cm3
Polarizability 15.6975 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
25-28°C expand Show data source
Boiling Point
120 °C @ 10mm Hg expand Show data source
120°C/10mm expand Show data source
93-96°C/3mm expand Show data source
Flash Point
109°C(228°F) expand Show data source
Density
1.163 expand Show data source
Storage Condition
Store under N2 at -18°C expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
WL5470000 expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
20/21/22-36/38-68 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Hazard statements
H341-H302-H312-H332-H315-H319 expand Show data source
GHS Precautionary statements
P280H-P305+P351+P338 expand Show data source
Purity
>95% expand Show data source
98%, stab. with 3,5-di-tert-butylcatechol expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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