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3179-09-7 molecular structure
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1-methoxy-3-[(E)-2-nitroethenyl]benzene

ChemBase ID: 7002
Molecular Formular: C9H9NO3
Molecular Mass: 179.17266
Monoisotopic Mass: 179.05824315
SMILES and InChIs

SMILES:
c1(cc(ccc1)OC)/C=C/[N+](=O)[O-]
Canonical SMILES:
COc1cccc(c1)/C=C/[N+](=O)[O-]
InChI:
InChI=1S/C9H9NO3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-7H,1H3/b6-5+
InChIKey:
IJBGIPFDIABTKB-AATRIKPKSA-N

Cite this record

CBID:7002 http://www.chembase.cn/molecule-7002.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methoxy-3-[(E)-2-nitroethenyl]benzene
1-methoxy-3-(2-nitroethenyl)benzene
IUPAC Traditional name
3-methoxy B-nitrostyrene
Synonyms
3-Methoxy-β-nitrostyrene
1-methoxy-3-(2-nitrovinyl)benzene
1-Methoxy-3-(2-nitrovinyl)benzene
trans-3-Methoxy-β-nitrosytrene
1-甲氧基-3-(2-硝基乙烯基)苯
反-3-甲氧基-β-硝基苯乙烯
CAS Number
3179-09-7
MDL Number
MFCD00024822
PubChem SID
24880218
160970309
PubChem CID
710751

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9696767  LogD (pH = 7.4) 1.9696767 
Log P 1.9696767  Molar Refractivity 48.5115 cm3
Polarizability 18.272799 Å3 Polar Surface Area 55.05 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
91-95 °C(lit.) expand Show data source
93-95°C expand Show data source
Storage Warning
IRRITANT, KEEP COLD expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
CH3COC6H4CH=CHNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 568686 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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