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594-70-7 molecular structure
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2-methyl-2-nitropropane

ChemBase ID: 150117
Molecular Formular: C4H9NO2
Molecular Mass: 103.11976
Monoisotopic Mass: 103.06332853
SMILES and InChIs

SMILES:
CC(C)(C)[N+](=O)[O-]
Canonical SMILES:
CC([N+](=O)[O-])(C)C
InChI:
InChI=1S/C4H9NO2/c1-4(2,3)5(6)7/h1-3H3
InChIKey:
AIMREYQYBFBEGQ-UHFFFAOYSA-N

Cite this record

CBID:150117 http://www.chembase.cn/molecule-150117.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-2-nitropropane
IUPAC Traditional name
2-methyl-2-nitropropane
Synonyms
2-Methyl-2-nitropropane
tert-Nitrobutane
2-Methyl-2-nitropropane
硝基叔丁烷 98+%
2-甲基-2-硝基丙烷
CAS Number
594-70-7
EC Number
209-851-4
MDL Number
MFCD00007393
Beilstein Number
1744184
PubChem SID
162244279
24851362
PubChem CID
11672

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11672 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0827943  LogD (pH = 7.4) 1.0827943 
Log P 1.0827943  Molar Refractivity 25.389 cm3
Polarizability 10.050503 Å3 Polar Surface Area 43.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
27-31°C expand Show data source
Boiling Point
126-127 °C(lit.) expand Show data source
126-127°C expand Show data source
Flash Point
19 °C expand Show data source
19°C(66°F) expand Show data source
66.2 °F expand Show data source
Density
0.95 g/mL at 25 °C(lit.) expand Show data source
0.950 expand Show data source
Refractive Index
1.400 expand Show data source
n20/D 1.4(lit.) expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1993 expand Show data source
UN1325 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
4.1 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
11-36/37/38 expand Show data source
Safety Statements
16-26-36/37/39 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H315-H319-H335 expand Show data source
H228-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P241-P305+P351+P338-P302+P352-P405-P501A expand Show data source
P210-P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1993 3/PG 2 expand Show data source
Purity
98+% expand Show data source
99% expand Show data source
Linear Formula
(CH3)3CNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 189022 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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