1-Boc-3-fluoro-4-pyrrolidinone supplier

Name
BOC-3-FLUORO-4-OXOPYRROLIDINE
EINECS
CAS No. 845894-03-3
Article Data2
CAS DataBase
Density 1.18 g/cm³
Solubility Slightly soluble in water.
Melting Point
Formula C₉H₁₄FNO₃
Boiling Point 269.6 ºC at 760 mmHg
Molecular Weight 203.21
Flash Point 116.9 ºC
Transport Information
Appearance white solid
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-Fluoro-4-oxopyrrolidine-1-carboxylicacid tert-butyl ester;1-Boc-3-fluoro-4-pyrrolidinone;
PSA 46.61000
LogP 1.08220

1-Boc-3-fluoro-4-pyrrolidinone 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

Product Name

BOC-3-FLUORO-4-OXOPYRROLIDINE

1-Boc-3-fluoro-4-pyrrolidinone Specification

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