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616-86-4 molecular structure
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4-ethoxy-2-nitroaniline

ChemBase ID: 89393
Molecular Formular: C8H10N2O3
Molecular Mass: 182.1766
Monoisotopic Mass: 182.06914219
SMILES and InChIs

SMILES:
O(c1cc(c(cc1)N)[N+](=O)[O-])CC
Canonical SMILES:
CCOc1ccc(c(c1)[N+](=O)[O-])N
InChI:
InChI=1S/C8H10N2O3/c1-2-13-6-3-4-7(9)8(5-6)10(11)12/h3-5H,2,9H2,1H3
InChIKey:
ISFYBUAVOZFROB-UHFFFAOYSA-N

Cite this record

CBID:89393 http://www.chembase.cn/molecule-89393.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-ethoxy-2-nitroaniline
IUPAC Traditional name
4-ethoxy-2-nitroaniline
Synonyms
4-Ethoxy-2-nitroaniline
2-Nitro-p-phenetidine
4-Ethoxy-2-nitroaniline
2-硝基对乙氧基苯胺
4-乙氧基-2-硝基苯胺
CAS Number
616-86-4
EC Number
210-497-8
MDL Number
MFCD00007153
PubChem SID
24851458
162076273
PubChem CID
69229

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.077225  H Acceptors
H Donor LogD (pH = 5.5) 1.9334362 
LogD (pH = 7.4) 1.9334407  Log P 1.9334407 
Molar Refractivity 49.2949 cm3 Polarizability 17.740622 Å3
Polar Surface Area 81.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
111 - 113°C expand Show data source
111-113 °C(lit.) expand Show data source
111-113°C expand Show data source
Hydrophobicity(logP)
2.395 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) 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
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C2H5OC6H3(NO2)NH2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05220927 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 190721 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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