-
Name
(S)-1-Benzyl-3-[(p-tolylsulfonyl)oxy]pyrrolidine
- EINECS
- CAS No. 116183-79-0
- Article Data12
- CAS DataBase
- Density 1.26 g/cm3
- Solubility
- Melting Point 68 °C
- Formula C18H21NO3S
- Boiling Point 466.3 °C at 760 mmHg
- Molecular Weight 331.436
- Flash Point 235.8 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 3-Pyrrolidinol,1-(phenylmethyl)-, 4-methylbenzenesulfonate (ester), (S)-;
- PSA 54.99000
- LogP 3.99350
(S)-1-Benzyl-3-[(p-tolylsulfonyl)oxy]pyrrolidine Specification
The (S)-1-Benzyl-3-[(p-tolylsulfonyl)oxy]pyrrolidine, with the CAS registry number of 116183-79-0, is also known as 3-Pyrrolidinol,1-(phenylmethyl)-, 4-methylbenzenesulfonate (ester), (S)-. This chemical's molecular formula is C18H21NO3S and molecular weight is 331.43. What's more, its systematic name is (3S)-1-Benzylpyrrolidin-3-yl 4-methylbenzenesulfonate.
Physical properties about the (S)-1-Benzyl-3-[(p-tolylsulfonyl)oxy]pyrrolidine are: (1)ACD/LogP: 2.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.8; (4)ACD/LogD (pH 7.4): 2.38; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 32.05; (7)ACD/KOC (pH 5.5): 8.83; (8)ACD/KOC (pH 7.4): 340.05; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 54.99 Å2; (13)Index of Refraction: 1.616; (14)Molar Refractivity: 91.61 cm3; (15)Molar Volume: 261.9 cm3; (16)Surface Tension: 54.2 dyne/cm; (17)Density: 1.26 g/cm3; (18)Flash Point: 235.8 °C; (19)Enthalpy of Vaporization: 72.81 kJ/mol; (20)Boiling Point: 466.3 °C at 760 mmHg; (21)Vapour Pressure: 7.15E-09 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES:O=S(=O)(O[C@H]2CCN(Cc1ccccc1)C2)c3ccc(cc3)C
(2) InChI:InChI=1/C18H21NO3S/c1-15-7-9-18(10-8-15)23(20,21)22-17-11-12-19(14-17)13-16-5-3-2-4-6-16/h2-10,17H,11-14H2,1H3/t17-/m0/s1
(3) InChIKey:DFFINYKUAYHRBO-KRWDZBQOBT
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