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72689-48-6 molecular structure
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3-(nitrooxy)-2,2-bis[(nitrooxy)methyl]propyl nitrate

ChemBase ID: 128857
Molecular Formular: C5H8N4O12
Molecular Mass: 316.13662
Monoisotopic Mass: 316.01387172
SMILES and InChIs

SMILES:
C(C(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])O[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]
InChI:
InChI=1S/C5H8N4O12/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17/h1-4H2
InChIKey:
TZRXHJWUDPFEEY-UHFFFAOYSA-N

Cite this record

CBID:128857 http://www.chembase.cn/molecule-128857.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(nitrooxy)-2,2-bis[(nitrooxy)methyl]propyl nitrate
IUPAC Traditional name
pentaerythritol, tetranitrate
Synonyms
Pentanitrol - Lactose mixture
Pentaerythritol tetranitrate - Lactose mixture
Pentaerythritol tetranitrate
四硝基季戊四醇-乳糖混合物
季戊四醇四硝酸酯-乳糖混合物
CAS Number
72689-48-6
78-11-5
MDL Number
MFCD00058681
PubChem SID
162223160
PubChem CID
6518
ATC CODE
C01DA05
CHEMBL
466659
Chemspider ID
6271
Wikipedia Title
Pentaerythritol_tetranitrate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
76653 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 12  H Donor
LogD (pH = 5.5) 0.9612197  LogD (pH = 7.4) 0.9612197 
Log P 0.9612197  Molar Refractivity 58.5037 cm3
Polarizability 21.607277 Å3 Polar Surface Area 220.2 Å2
Rotatable Bonds 12  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
White crystalline solid expand Show data source
Melting Point
141.3°C expand Show data source
Boiling Point
180°C (decomposes above 150 °C) expand Show data source
Auto Ignition Point
190 °C expand Show data source
Density
1.77 g/cm3 at 20 °C expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1325 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
4.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
Explosive Velocity
8400 m/s (density 1.7 g/cm3) expand Show data source
Friction Sensitivity
Medium expand Show data source
Shock Sensitivity
Medium expand Show data source
RE Factor
1.66 expand Show data source
GHS Hazard statements
H228-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P261-P305 + P351 + P338 expand Show data source
RID/ADR
UN 1325 4.1/PG 2 expand Show data source
Purity
≥99.0% (HPLC) expand Show data source
Grade
puriss. expand Show data source
Linear Formula
C(CH2ONO2)4 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 76653 external link
Other Notes
Sales restrictions may apply

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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