CAS No.70187-44-9,3-Fluoro-3-nitrooxetane Suppliers

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Basic Information

Molecular Structure:
CAS No.:	70187-44-9
Name:	3-Fluoro-3-nitrooxetane
Article Data:	2

Formula:	C₃H₄FNO₃
Molecular Weight:	121.0672
Synonyms:	OXETANE,3-FLUORO-3-NITRO;HT168;
Density:	1.44 g/cm³
Boiling Point:	159.2 °C at 760 mmHg
Flash Point:	50.1 °C
PSA:	55.05000
LogP:	0.48230

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Specification

The CAS register number of 3-Fluoro-3-nitrooxetane is 70187-44-9. The systematic name about this chemical is 3-fluoro-3-nitrooxetane. The molecular formula about this chemical is C₃H₄FNO₃ and the molecular weight is 121.0672.

Physical properties about 3-Fluoro-3-nitrooxetane are: (1)ACD/LogP: 0.11; (2)ACD/LogD (pH 5.5): 0.11; (3)ACD/LogD (pH 7.4): 0.11; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 27.37; (7)ACD/KOC (pH 7.4): 27.37; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 55.05Å²; (11)Index of Refraction: 1.431; (12)Molar Refractivity: 21.79 cm³; (13)Molar Volume: 84 cm³; (14)Polarizability: 8.63x10^-24cm³; (15)Surface Tension: 35.4 dyne/cm; (16)Enthalpy of Vaporization: 39.59 kJ/mol; (17)Boiling Point: 159.2 °C at 760 mmHg; (18)Vapour Pressure: 2.53 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-Fluoro-3-hydroxy-2-nitro-1-propyl triflate. This reaction will need reagent 1,5-Diazabicyclo<5.4.0>undec-5-ene (DBU) and solvent CH₂Cl₂. The reaction time is 75 min. The yield is about 61.4%.

Uses of 3-Fluoro-3-nitrooxetane: it can be used to produce 3-Chloro-2-fluoro-2-nitro-1-propanol at ambient temperature. This reaction will need reagent conc. HCl with reaction time of 30 min. The yield is about 96.5%.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)C1(F)COC1
(2)InChI: InChI=1/C3H4FNO3/c4-3(5(6)7)1-8-2-3/h1-2H2
(3)InChIKey: KCZHGYABOZIKBY-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C3H4FNO3/c4-3(5(6)7)1-8-2-3/h1-2H2
(5)Std. InChIKey: KCZHGYABOZIKBY-UHFFFAOYSA-N