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4195-17-9 molecular structure
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4-nitrophenyl 2,2-dimethylpropanoate

ChemBase ID: 75328
Molecular Formular: C11H13NO4
Molecular Mass: 223.22522
Monoisotopic Mass: 223.0844579
SMILES and InChIs

SMILES:
[N+](=O)(c1ccc(cc1)OC(=O)C(C)(C)C)[O-]
Canonical SMILES:
O=C(C(C)(C)C)Oc1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C11H13NO4/c1-11(2,3)10(13)16-9-6-4-8(5-7-9)12(14)15/h4-7H,1-3H3
InChIKey:
QADVJDGFQGNSIF-UHFFFAOYSA-N

Cite this record

CBID:75328 http://www.chembase.cn/molecule-75328.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-nitrophenyl 2,2-dimethylpropanoate
IUPAC Traditional name
4-nitrophenyl 2,2-dimethylpropanoate
Synonyms
4-Nitrophenyl trimethylacetate
4-Nitrophenyl pivalate
4-Nitrophenyl trimethylacetate
4-硝基苯基三甲基乙酸盐
三甲基乙酸对硝基苯酯
CAS Number
4195-17-9
EC Number
224-076-1
MDL Number
MFCD00007325
PubChem SID
24848195
162040246
PubChem CID
77859

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 77859 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3200274  LogD (pH = 7.4) 3.3200274 
Log P 3.3200274  Molar Refractivity 58.2175 cm3
Polarizability 22.1834 Å3 Polar Surface Area 72.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
92-95 °C(lit.) 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
43 expand Show data source
Safety Statements
36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H317 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Purity
98% expand Show data source
Linear Formula
(CH3)3CCO2C6H4NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 135046 external link
Packaging
25 g in poly bottle
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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