-
Name
1-BOC-3,3-DIFLUOROPYRROLIDINE
- EINECS
- CAS No. 195447-25-7
- Article Data10
- CAS DataBase
- Density 1.15 g/cm3
- Solubility
- Melting Point
- Formula C9H15F2NO2
- Boiling Point 226.3 °C at 760 mmHg
- Molecular Weight 207.22
- Flash Point 90.7 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 1-Boc-3,3-Difluoropyrrolidine;
- PSA 29.54000
- LogP 2.20040
1-Pyrrolidinecarboxylicacid, 3,3-difluoro-, 1,1-dimethylethyl ester Specification
The 1-Pyrrolidinecarboxylicacid, 3,3-difluoro-, 1,1-dimethylethyl ester, with the CAS registry number 195447-25-7, is also known as 1-Boc-3,3-difluoropyrrolidine. It belongs to the product category of Pharmacetical. This chemical's molecular formula is C9H15F2NO2 and molecular weight is 207.2177. What's more, its systematic name is called tert-Butyl 3,3-difluoropyrrolidine-1-carboxylate.
Physical properties about 1-Pyrrolidinecarboxylicacid, 3,3-difluoro-, 1,1-dimethylethyl ester are: (1)ACD/LogP: 1.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.18; (4)ACD/LogD (pH 7.4): 1.18; (5)ACD/BCF (pH 5.5): 4.63; (6)ACD/BCF (pH 7.4): 4.63; (7)ACD/KOC (pH 5.5): 104.25; (8)ACD/KOC (pH 7.4): 104.25; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.442; (14)Molar Refractivity: 47.66 cm3; (15)Molar Volume: 180 cm3; (16)Polarizability: 18.89×10-24cm3; (17)Surface Tension: 30.6 dyne/cm; (18)Density: 1.15 g/cm3; (19)Flash Point: 90.7 °C; (20)Enthalpy of Vaporization: 46.29 kJ/mol; (21)Boiling Point: 226.3 °C at 760 mmHg; (22)Vapour Pressure: 0.0823 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: CC(C)(C)OC(=O)N1CCC(F)(F)C1
(2) InChI: InChI=1/C9H15F2NO2/c1-8(2,3)14-7(13)12-5-4-9(10,11)6-12/h4-6H2,1-3H3
(3) InChIKey: ULFWNKDACVUZOD-UHFFFAOYAA
Related Products
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- 1-Pyrrolidinecarboxylicacid, 2-methyl-, 1,1-dimethylethyl ester, (2R)-
- 1-Pyrrolidinecarboxylicacid, 3-(2-aminoethyl)-, phenylmethyl ester
- 1-Pyrrolidinecarboxylicacid, 3-(acetylamino)-, 1,1-dimethylethyl ester, (3S)-
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