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75233-61-3 molecular structure
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2-(2-nitroethoxy)oxane

ChemBase ID: 150500
Molecular Formular: C7H13NO4
Molecular Mass: 175.18242
Monoisotopic Mass: 175.0844579
SMILES and InChIs

SMILES:
C1CCOC(C1)OCC[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)CCOC1CCCCO1
InChI:
InChI=1S/C7H13NO4/c9-8(10)4-6-12-7-3-1-2-5-11-7/h7H,1-6H2
InChIKey:
KQDXRRAVDLIMGM-UHFFFAOYSA-N

Cite this record

CBID:150500 http://www.chembase.cn/molecule-150500.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-nitroethoxy)oxane
IUPAC Traditional name
2-(2-nitroethoxy)oxane
Synonyms
Tetrahydro-2-(2-nitroethoxy)-2H-pyran
2-(2-Nitroethoxy)tetrahydropyran
四氢-2-(2-硝基乙氧基)-2H-吡喃
2-(2-硝基乙氧基)四氢吡喃
CAS Number
75233-61-3
MDL Number
MFCD00010858
PubChem SID
162244661
24857871
PubChem CID
3748656

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
296740 external link Add to cart Please log in.
Data Source Data ID
PubChem 3748656 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.9702516  H Acceptors
H Donor LogD (pH = 5.5) 0.8586795 
LogD (pH = 7.4) 0.30744174  Log P 0.8731264 
Molar Refractivity 41.6646 cm3 Polarizability 16.313889 Å3
Polar Surface Area 64.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
118.4 °F expand Show data source
48 °C expand Show data source
Density
1.143 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.459(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
1993 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
Packing Group
3 expand Show data source
Risk Statements
10-36/37/38 expand Show data source
Safety Statements
16-26-36/37/39 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
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 3 expand Show data source
Empirical Formula (Hill Notation)
C7H13NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 296740 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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