Ethanol, 2-fluoro-2,2-dinitro-

HCID 28189

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Basic information

CAS: 17003-75-7
Standard SMILES: O=[N+]([O-])C(F)(CO)[N+](=O)[O-]
InChIKey: DKSPPEUUPARRFY-UHFFFAOYSA-N
Molecular formula: C2H3FN2O5
Average molar mass: 154.05 g/mol
Monoisotopic mass: 154.00259936

Names & identifiers

Preferred name: Ethanol, 2-fluoro-2,2-dinitro-
IUPAC: 2-fluoro-2,2-dinitroethanol
English name: 2-fluoro-2,2-dinitroethanol
Molecular formula: C2H3FN2O5
Molecular weight: 154.05

Names & synonyms

2-Fluoro-2,2-dinitroethanolEthanol, 2-fluoro-2,2-dinitro-2,2-Dinitro-2-fluoroethanolBRN 1841612EINECS 241-080-9ETHANOL, 2,2-DINITRO-2-FLUORO-DTXSID2066141RefChem:138321DTXCID2035433241-080-917003-75-72-fluoro-2,2-dinitroethan-1-ol

Show more names

N6J3LM76ZYSCHEMBL1700920SCHEMBL28599775AKOS006276826NS00054192

Database identifiers

CAS: 17003-75-7
PubChem CID: 28189
DTXSID: DTXSID2066141
UNII: N6J3LM76ZY
EC Number: 241-080-9
Nikkaji: J49.830K

Properties

Computed structural properties

XLogP: -0.3
Topological polar surface area: 112 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 144

Physicochemical properties

Boiling point: 62 · 62-64 °C(Press: 2 Torr)
Density: 1.6894 · 1.6894 (estimate)
pka: 11.14 · 11.14±0.10(Predicted)
EPA Substance Registry System: 2 · Ethanol, 2-fluoro-2,2-dinitro- (17003-75-7)
TSCA: TSCA listed