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70187-44-9 molecular structure
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3-fluoro-3-nitrooxetane

ChemBase ID: 63934
Molecular Formular: C3H4FNO3
Molecular Mass: 121.0671632
Monoisotopic Mass: 121.01752121
SMILES and InChIs

SMILES:
FC1([N+](=O)[O-])COC1
Canonical SMILES:
FC1(COC1)[N+](=O)[O-]
InChI:
InChI=1S/C3H4FNO3/c4-3(5(6)7)1-8-2-3/h1-2H2
InChIKey:
KCZHGYABOZIKBY-UHFFFAOYSA-N

Cite this record

CBID:63934 http://www.chembase.cn/molecule-63934.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-fluoro-3-nitrooxetane
IUPAC Traditional name
3-fluoro-3-nitrooxetane
Synonyms
3-Fluoro-3-nitrooxetane
CAS Number
70187-44-9
MDL Number
MFCD17170026
PubChem SID
162029673
PubChem CID
12683277

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 12683277 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.43144807  LogD (pH = 7.4) 0.43144807 
Log P 0.43144807  Molar Refractivity 21.4187 cm3
Polarizability 8.291345 Å3 Polar Surface Area 55.05 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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