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5033-21-6

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Basic Information
CAS No.: 5033-21-6
Name: 4-(Phenylsulfonyl)Morpholine, 97%
Article Data: 43
Molecular Structure:
Molecular Structure of 5033-21-6 (4-(Phenylsulfonyl)Morpholine, 97%)
Formula: C10H13NO3S
Molecular Weight: 227.284
Synonyms: 4-Benzenesulfonylmorpholine;4-(Phenylsulfonyl)morpholine;N-Morpholinobenzenesulfonamide;4-27-00-00615 (Beilstein Handbook Reference);Morpholine, 4-(phenylsulfonyl)-;
Density: 1.292 g/cm3
Boiling Point: 375.6 °C at 760 mmHg
Flash Point: 181 °C
PSA: 54.99000
LogP: 1.72620
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Specification

The 4-(Benzenesulfonyl)morpholine is an organic compound with the formula C10H13NO3S. The IUPAC name of this chemical is 4-(benzenesulfonyl)morpholine. With the CAS registry number 5033-21-6, it is also named as morpholine, 4-(phenylsulfonyl)-.

Physical properties about 4-(Benzenesulfonyl)morpholine are: (1)ACD/LogP: 1.07; (2)ACD/LogD (pH 5.5): 1.07; (3)ACD/LogD (pH 7.4): 1.07; (4)ACD/BCF (pH 5.5): 3.8; (5)ACD/BCF (pH 7.4): 3.8; (6)ACD/KOC (pH 5.5): 90.56; (7)ACD/KOC (pH 7.4): 90.56; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 54.99 Å2; (11)Index of Refraction: 1.569; (12)Molar Refractivity: 57.67 cm3; (13)Molar Volume: 175.8 cm3; (14)Polarizability: 22.86×10-24cm3; (15)Surface Tension: 47.1 dyne/cm; (16)Density: 1.292 g/cm3; (17)Flash Point: 181 °C; (18)Enthalpy of Vaporization: 62.32 kJ/mol; (19)Boiling Point: 375.6 °C at 760 mmHg; (20)Vapour Pressure: 7.67E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(N1CCOCC1)c2ccccc2
(2)InChI: InChI=1/C10H13NO3S/c12-15(13,10-4-2-1-3-5-10)11-6-8-14-9-7-11/h1-5H,6-9H2
(3)InChIKey: LRXKXDGJVHZGBH-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C10H13NO3S/c12-15(13,10-4-2-1-3-5-10)11-6-8-14-9-7-11/h1-5H,6-9H2
(5)Std. InChIKey: LRXKXDGJVHZGBH-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD oral > 500mg/kg (500mg/kg)   National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 24, 1953.