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| CAS No.: | 771573-22-9 |
|---|---|
| Name: | 3-(Methylsulfonyl)Benzenemethanamine |
| Molecular Structure: | |
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| Formula: | C8H11NO2S |
| Molecular Weight: | 185.247 |
| Synonyms: | 3-(Methylsulfonyl)Benzenemethanamine; |
| Density: | 1.225 g/cm3 |
| Melting Point: | 57～59℃ |
| Boiling Point: | 385.45 °C at 760 mmHg |
| Flash Point: | 186.913 °C |
| PSA: | 54.55000 |
| LogP: | 2.28560 |
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Specification
The Benzenemethanamine, 3-(methylsulfonyl)-, with the CAS registry number 771573-22-9, is also known as 3-(Methylsulfonyl)Benzenemethanamine. This chemical's molecular formula is C8H11NO2S and molecular weight is 185.25. What's more, its systematic name is called 1-[3-(Methylsulfonyl)phenyl]methanamine.
Physical properties about Benzenemethanamine, 3-(methylsulfonyl)- are: (1)ACD/LogP: -0.178; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.94; (4)ACD/LogD (pH 7.4): -1.34; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.32; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 68.54 Å2; (13)Index of Refraction: 1.554; (14)Molar Refractivity: 48.445 cm3; (15)Molar Volume: 151.199 cm3; (16)Polarizability: 19.205×10-24 cm3; (17)Surface Tension: 44.884 dyne/cm; (18)Density: 1.225 g/cm3; (19)Flash Point: 186.913 °C; (20)Enthalpy of Vaporization: 63.425 kJ/mol; (21)Boiling Point: 385.45 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=S(=O)(c1cccc(c1)CN)C
(2) InChI: InChI=1S/C8H11NO2S/c1-12(10,11)8-4-2-3-7(5-8)6-9/h2-5H,6,9H2,1H3
(3) InChIKey: DQFOSYRXEOWKOY-UHFFFAOYSA-N