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120355-50-2 molecular structure
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1,3-dichloro-2-(2-nitroethenyl)benzene

ChemBase ID: 73941
Molecular Formular: C8H5Cl2NO2
Molecular Mass: 218.0368
Monoisotopic Mass: 216.96973377
SMILES and InChIs

SMILES:
[N+](=O)(/C=C/c1c(cccc1Cl)Cl)[O-]
Canonical SMILES:
Clc1cccc(c1/C=C/[N+](=O)[O-])Cl
InChI:
InChI=1S/C8H5Cl2NO2/c9-7-2-1-3-8(10)6(7)4-5-11(12)13/h1-5H
InChIKey:
VXNHQIKJDIOBEC-UHFFFAOYSA-N

Cite this record

CBID:73941 http://www.chembase.cn/molecule-73941.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-dichloro-2-(2-nitroethenyl)benzene
1,3-dichloro-2-[(E)-2-nitroethenyl]benzene
IUPAC Traditional name
1,3-dichloro-2-(2-nitroethenyl)benzene
1,3-dichloro-2-[(E)-2-nitroethenyl]benzene
Synonyms
1-(2,6-Dichlorophenyl)-2-nitroethene
1-(2,6-Dichlorophenyl)-2-nitroethylene
2,6-Dichloro-beta-nitrostyrene
1-(2,6-Dichlorophenyl)-2-nitroethylene 98%
1,3-dichloro-2-(2-nitrovinyl)benzene
trans-2,6-Dichloro-β-nitrostyrene
2,6-二氯-β-硝基苯乙烯
反-2,6-二氯-β-硝基苯乙烯
CAS Number
120355-50-2
22482-43-5
EC Number
000-000-0
MDL Number
MFCD00024821
Beilstein Number
1960934
PubChem SID
24883172
162038860
PubChem CID
5369223

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3447373  LogD (pH = 7.4) 3.3447373 
Log P 3.3447373  Molar Refractivity 50.6537 cm3
Polarizability 19.595432 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
63-67 °C(lit.) expand Show data source
64-65°C expand Show data source
65°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
22-51/53 expand Show data source
Safety Statements
26-36/37 expand Show data source
61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
H302-H319 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Purity
97% expand Show data source
Linear Formula
Cl2C6H3CH=CHNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 642142 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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