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| CAS No.: | 43114-43-8 |
|---|---|
| Name: | 3-(Methylsulfonyl)benzaldehyde |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C8H8O3S |
| Molecular Weight: | 184.216 |
| Synonyms: | Benzaldehyde,m-(methylsulfonyl)- (7CI);3-(Methanesulfonyl)benzaldehyde;3-Methylsulfonylbenzaldehyde; |
| Density: | 1.289 g/cm3 |
| Melting Point: | 90-91 °C(Solv: water (7732-18-5)) |
| Boiling Point: | 384.499 °C at 760 mmHg |
| Flash Point: | 248.403 °C |
| PSA: | 59.59000 |
| LogP: | 1.98340 |
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Specification
The CAS registry number of Benzaldehyde,3-(methylsulfonyl)- is 43114-43-8. It belongs to the product categories of Boron, Nitrile, Thio,& TM-Cpds; Carbonyl Compounds. This chemical's molecular formula is C8H8O3S and molecular weight is 184.2123. What's more, its systematic name is called 3-(Methylsulfonyl)benzaldehyde.
Physical properties about Benzaldehyde,3-(methylsulfonyl)- are: (1)ACD/LogP: 0.45; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 36; (8)ACD/KOC (pH 7.4): 36; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 59.59 Å2; (13)Index of Refraction: 1.545; (14)Molar Refractivity: 45.166 cm3; (15)Molar Volume: 142.877 cm3; (16)Polarizability: 17.905×10-24 cm3; (17)Surface Tension: 45.22 dyne/cm; (18)Density: 1.289 g/cm3; (19)Flash Point: 248.403 °C; (20)Enthalpy of Vaporization: 63.318 kJ/mol; (21)Boiling Point: 384.499 °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(C)(=O)c1cc(C=O)ccc1
(2) InChI: InChI=1/C8H8O3S/c1-12(10,11)8-4-2-3-7(5-8)6-9/h2-6H,1H3
(3) InChIKey: OVSMURBVBQUOSF-UHFFFAOYAT