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6178-42-3 molecular structure
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2-methoxy-4-(2-nitroethenyl)phenol

ChemBase ID: 84094
Molecular Formular: C9H9NO4
Molecular Mass: 195.17206
Monoisotopic Mass: 195.05315777
SMILES and InChIs

SMILES:
[N+](=O)(/C=C/c1cc(c(cc1)O)OC)[O-]
Canonical SMILES:
COc1cc(ccc1O)/C=C/[N+](=O)[O-]
InChI:
InChI=1S/C9H9NO4/c1-14-9-6-7(2-3-8(9)11)4-5-10(12)13/h2-6,11H,1H3
InChIKey:
XVXCSPJSXIUNQJ-UHFFFAOYSA-N

Cite this record

CBID:84094 http://www.chembase.cn/molecule-84094.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxy-4-(2-nitroethenyl)phenol
2-methoxy-4-[(E)-2-nitroethenyl]phenol
IUPAC Traditional name
2-methoxy-4-(2-nitroethenyl)phenol
β-nitro-4-OH-3-methoxystyrene
Synonyms
trans-4-Hydroxy-3-methoxy-beta-nitrostyrene
2-Hydroxy-5-[(E)-2-nitroethenyl]anisole
2-Methoxy-4-[(E)-2-nitrovinyl]phenol 98%
trans-2-Methoxy-4-(2-nitrovinyl)phenol
trans-4-Hydroxy-3-methoxy-β-nitrostyrene
反式-2-甲氧基-4-(2-硝基乙烯基)苯酚
2-甲氧基-4-(2-硝基乙烯)酚
CAS Number
6178-42-3
MDL Number
MFCD00024827
PubChem SID
24862279
162071210
PubChem CID
638439

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 638439 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.991956  H Acceptors
H Donor LogD (pH = 5.5) 1.6659725 
LogD (pH = 7.4) 1.6552135  Log P 1.6661115 
Molar Refractivity 50.4924 cm3 Polarizability 18.918621 Å3
Polar Surface Area 75.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
168-170 °C(lit.) expand Show data source
168-170°C expand Show data source
Storage Warning
Irritant/Store under Argon expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Gene Information
human ... EGFR(1956) expand Show data source
Purity
98% expand Show data source
Linear Formula
CH3OC6H3(CH=CHNO2)OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 361917 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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