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| CAS No.: | 845894-03-3 |
|---|---|
| Name: | BOC-3-FLUORO-4-OXOPYRROLIDINE |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C9H14FNO3 |
| Molecular Weight: | 203.21 |
| Synonyms: | 3-Fluoro-4-oxopyrrolidine-1-carboxylicacid tert-butyl ester;1-Boc-3-fluoro-4-pyrrolidinone; |
| Density: | 1.18 g/cm3 |
| Boiling Point: | 269.6 ºC at 760 mmHg |
| Flash Point: | 116.9 ºC |
| Solubility: | Slightly soluble in water. |
| Appearance: | white solid |
| PSA: | 46.61000 |
| LogP: | 1.08220 |
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- Total:37 Page 1 of 1 1
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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