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2177-42-6 molecular structure
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2-methyl-2-nitropropyl 2-methylprop-2-enoate

ChemBase ID: 135471
Molecular Formular: C8H13NO4
Molecular Mass: 187.19312
Monoisotopic Mass: 187.0844579
SMILES and InChIs

SMILES:
CC(=C)C(=O)OCC(C)(C)[N+](=O)[O-]
Canonical SMILES:
O=C(C(=C)C)OCC([N+](=O)[O-])(C)C
InChI:
InChI=1S/C8H13NO4/c1-6(2)7(10)13-5-8(3,4)9(11)12/h1,5H2,2-4H3
InChIKey:
CXOOGGOQFGCERQ-UHFFFAOYSA-N

Cite this record

CBID:135471 http://www.chembase.cn/molecule-135471.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-2-nitropropyl 2-methylprop-2-enoate
IUPAC Traditional name
2-methyl-2-nitropropyl 2-methylprop-2-enoate
Synonyms
2-Methyl-2-nitropropyl methacrylate
2-甲基-2-硝基丙基甲基丙烯酸酯
CAS Number
2177-42-6
MDL Number
MFCD00192309
PubChem SID
162229745
24865767
PubChem CID
4686857

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
411809 external link Add to cart Please log in.
Data Source Data ID
PubChem 4686857 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8528866  LogD (pH = 7.4) 1.8528866 
Log P 1.8528866  Molar Refractivity 46.0932 cm3
Polarizability 17.980991 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)
Boiling Point
102 °C/4 mmHg(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.087 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.45(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
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 respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Linear Formula
H2C=C(CH3)CO2CH2C(CH3)2NO2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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