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108128-49-0 molecular structure
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4-ethoxy-1-isocyanato-2-nitrobenzene

ChemBase ID: 139898
Molecular Formular: C9H8N2O4
Molecular Mass: 208.17082
Monoisotopic Mass: 208.04840675
SMILES and InChIs

SMILES:
CCOc1ccc(c(c1)[N+](=O)[O-])N=C=O
Canonical SMILES:
CCOc1ccc(c(c1)[N+](=O)[O-])N=C=O
InChI:
InChI=1S/C9H8N2O4/c1-2-15-7-3-4-8(10-6-12)9(5-7)11(13)14/h3-5H,2H2,1H3
InChIKey:
ANUZRQJHDHUGTM-UHFFFAOYSA-N

Cite this record

CBID:139898 http://www.chembase.cn/molecule-139898.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-ethoxy-1-isocyanato-2-nitrobenzene
IUPAC Traditional name
4-ethoxy-1-isocyanato-2-nitrobenzene
Synonyms
4-Ethoxy-2-nitrophenyl isocyanate
4-乙氧基-2-硝基苯基异氰酸酯
CAS Number
108128-49-0
MDL Number
MFCD03427181
PubChem SID
24879603
162234145
PubChem CID
3649547

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
557021 external link Add to cart Please log in.
Data Source Data ID
PubChem 3649547 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0219223  LogD (pH = 7.4) 2.0219223 
Log P 2.0219223  Molar Refractivity 53.6665 cm3
Polarizability 18.984997 Å3 Polar Surface Area 84.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
54-58 °C(lit.) expand Show data source
Flash Point
122 °F expand Show data source
50 °C 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
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
Purity
97% expand Show data source
Linear Formula
CH3CH2OC6H3(NO2)NCO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 557021 external link
Caution
Refrigerate
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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