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1-Pyrrolidinecarboxylicacid, 3-fluoro-4-oxo-, 1,1-dimethylethyl ester (845894-03-3)

Identification
Name:1-Pyrrolidinecarboxylicacid, 3-fluoro-4-oxo-, 1,1-dimethylethyl ester
Synonyms:3-Fluoro-4-oxopyrrolidine-1-carboxylicacid tert-butyl ester;1-Boc-3-fluoro-4-pyrrolidinone;
CAS:845894-03-3
Molecular Formula: C9H14FNO3
Molecular Weight: 203.2108
InChI: InChI=1/C9H14FNO3/c1-9(2,3)14-8(13)11-4-6(10)7(12)5-11/h6H,4-5H2,1-3H3
Molecular Structure: (C9H14FNO3) 3-Fluoro-4-oxopyrrolidine-1-carboxylicacid tert-butyl ester;1-Boc-3-fluoro-4-pyrrolidinone;
Properties
Flash Point: 116.9 ºC
Boiling Point: 269.6 ºCat 760 mmHg
Density:1.18 g/cm3
Refractive index:1.465
Appearance:white solid
Specification:

The systematic name of 1-Boc-3-fluoro-4-pyrrolidinone is tert-butyl 3-fluoro-4-oxo-pyrrolidine-1-carboxylate. With the CAS registry number 845894-03-3, it is also named as 1-Pyrrolidinecarboxylicacid, 3-fluoro-4-oxo-, 1,1-dimethylethyl ester. In addition, its molecular formula is C9H14FNO3 and its molecular weight is 203.21. This chemical is white solid which should be stored in closed, cool and dry place.

The other characteristics of 1-Boc-3-fluoro-4-pyrrolidinone can be summarized as: (1)ACD/LogP: 0.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.21; (4)ACD/LogD (pH 7.4): 0.21; (5)H bond acceptors: 4; (6)H bond donors: 0; (7)Freely Rotating Bonds: 2; (8)Polar Surface Area: 46.61 Å2; (9)Index of Refraction: 1.465; (10)Molar Refractivity: 47.62 cm3; (11)Molar Volume: 172.1 cm3; (12)Polarizability: 18.88×10-24cm3; (13)Surface Tension: 35.8 dyne/cm; (14)Density: 1.18 g/cm3; (15)Flash Point: 116.9 °C; (16)Enthalpy of Vaporization: 50.78 kJ/mol; (17)Boiling Point: 269.6 °C at 760 mmHg; (18)Vapour Pressure: 0.00717 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:CC(C)(C)OC(=O)N1CC(=O)C(F)C1
(2)InChI:InChI=1/C9H14FNO3/c1-9(2,3)14-8(13)11-4-6(10)7(12)5-11/h6H,4-5H2,1-3H3
(3)InChIKey:HPHVNLXMQXEDFX-UHFFFAOYAK
(4)Std. InChI:InChI=1S/C9H14FNO3/c1-9(2,3)14-8(13)11-4-6(10)7(12)5-11/h6H,4-5H2,1-3H3
(5)Std. InChIKey:HPHVNLXMQXEDFX-UHFFFAOYSA-N

Flash Point: 116.9 ºC
Safety Data
 

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