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CAS No.: | 86953-79-9 |
---|---|
Name: | 1-Boc-Pyrrolidine |
Article Data: | 60 |
Molecular Structure: | |
Formula: | C9H17NO2 |
Molecular Weight: | 171.239 |
Synonyms: | 1-(tert-Butoxycarbonyl)pyrrolidine;N-tert-Butoxycarbonylpyrrolidine;tert-Butyl 1-pyrrolidinecarboxylate; |
EINECS: | 617-940-8 |
Density: | 1.026 g/cm3 |
Boiling Point: | 221.414 °C at 760 mmHg |
Flash Point: | 87.709 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
PSA: | 29.54000 |
LogP: | 1.95520 |
The 1-Boc-Pyrrolidine, with the CAS registry number 86953-79-9, is also known as 2-Methyl-2-propanyl 1-pyrrolidinecarboxylate. It belongs to the product category of Pyrrole & Pyrrolidine & Pyrroline. This chemical's molecular formula is C9H17NO2 and molecular weight is 171.24. What's more, its IUPAC name is called tert-Butyl pyrrolidine-1-carboxylate. It should be stored in a cool, dry and sealed place.
Physical properties about 1-Boc-Pyrrolidine are: (1)ACD/LogP: 1.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.76; (4)ACD/LogD (pH 7.4): 1.76; (5)ACD/BCF (pH 5.5): 12.81; (6)ACD/BCF (pH 7.4): 12.81; (7)ACD/KOC (pH 5.5): 215.95; (8)ACD/KOC (pH 7.4): 215.95; (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: 1.473; (14)Molar Refractivity: 46.828 cm3; (15)Molar Volume: 166.96 cm3; (16)Polarizability: 18.564×10-24cm3; (17)Surface Tension: 36.017 dyne/cm; (18)Density: 1.026 g/cm3; (19)Flash Point: 87.709 °C; (20)Enthalpy of Vaporization: 45.786 kJ/mol; (21)Boiling Point: 221.414 °C at 760 mmHg; (22)Vapour Pressure: 0.1070 mmHg at 25 °C.
When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes. And it is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(C)(C)C)N1CCCC1
(2) InChI: InChI=1S/C9H17NO2/c1-9(2,3)12-8(11)10-6-4-5-7-10/h4-7H2,1-3H3
(3) InChIKey: LPQZERIRKRYGGM-UHFFFAOYSA-N