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67160-49-0

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Basic Information
CAS No.: 67160-49-0
Name: 1-Benzyl-3-methanesulfonyloxyazetidine
Article Data: 5
Molecular Structure:
Molecular Structure of 67160-49-0 (1-Benzyl-3-methanesulfonyloxyazetidine)
Formula: C11H15NO3S
Molecular Weight: 241.311
Synonyms: 3-Azetidinol, 1-(phenylmethyl)-, methanesulfonate (ester);
Density: 1.29 g/cm3
Melting Point: 137-138℃
Boiling Point: 384.8 °C at 760 mmHg
Flash Point: 186.5 °C
PSA: 54.99000
LogP: 1.86570
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Specification

The 1-Benzyl-3-methanesulfonyloxyazetidine, with the CAS registry number 67160-49-0, is also known as 3-Azetidinol, 1-(phenylmethyl)-, methanesulfonate (ester). This chemical's molecular formula is C11H15NO3S and molecular weight is 241.31. What's more, its systematic name is 1-Benzylazetidin-3-yl methanesulfonate.

Physical properties about 1-Benzyl-3-methanesulfonyloxyazetidine are: (1)ACD/LogP: 0.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 0.69; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1.87; (6)ACD/KOC (pH 5.5): 3.03; (7)ACD/KOC (pH 7.4): 50.98; (8)#H bond acceptors: 4; (9)#H bond donors: 0; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 54.99 Å2; (12)Index of Refraction: 1.581; (13)Molar Refractivity: 62.28 cm3; (14)Molar Volume: 186.7 cm3; (15)Polarizability: 24.68×10-24 cm3; (16)Surface Tension: 50.9 dyne/cm; (17)Density: 1.29 g/cm3; (18)Flash Point: 186.5 °C; (19)Enthalpy of Vaporization: 63.35 kJ/mol; (20)Boiling Point: 384.8 °C at 760 mmHg; (21)Vapour Pressure: 3.98E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=S(=O)(OC2CN(Cc1ccccc1)C2)C
(2) InChI: InChI=1/C11H15NO3S/c1-16(13,14)15-11-8-12(9-11)7-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3
(3) InChIKey: DLINBPPEFVOWIE-UHFFFAOYAX