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| CAS No.: | 5345-27-7 |
|---|---|
| Name: | 3-(METHYLSULFONYL)BENZOIC ACID |
| Molecular Structure: | |
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| Formula: | C8H8O4S |
| Molecular Weight: | 200.215 |
| Synonyms: | Benzoicacid, m-(methylsulfonyl)- (6CI,7CI,8CI);3-(Methylsulfonyl)benzoic acid;3-Methanesulfonylbenzoic acid;NSC 3019;m-(Methylsulfonyl)benzoic acid; |
| Density: | 1.392 g/cm3 |
| Melting Point: | 230-238 °C |
| Boiling Point: | 457.8 °C at 760 mmHg |
| Flash Point: | 230.7 °C |
| Appearance: | White to very slightly yellow powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 41 |
| Safety: | 24/25 |
| PSA: | 79.82000 |
| LogP: | 1.86910 |
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Specification
The IUPAC name of 3-(Methylsulfonyl)benzoic acid is 3-methylsulfonylbenzoate. With the CAS registry number 5345-27-7, it is also named as Benzoic acid, 3-(methylsulfonyl)-. The product's categories are Acids and Derivatives; Boron, Nitrile, Thio,& TM-Cpds; Organic Acids; Acids and Esters. It is white to very slightly yellow powder which is sensitive to moisture. When you use it, you need avoid contact with skin and eyes. Additionally, this chemical should be sealed in the container, stored in the cool and dry place and avoided direct sunshine.
The other characteristics of 3-(Methylsulfonyl)benzoic acid can be summarized as: (1)ACD/LogP: 0.58; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2 ; (10)Index of Refraction: 1.559; (11)Molar Refractivity: 46.47 cm3; (12)Molar Volume: 143.7 cm3; (13)Polarizability: 18.42×10-24 cm3; (14)Surface Tension: 50.8 dyne/cm; (15)Enthalpy of Vaporization: 75.66 kJ/mol; (16)Vapour Pressure: 3.55E-09 mmHg at 25°C; (17)Rotatable Bond Count: 1; (18)Exact Mass: 199.006504; (19)MonoIsotopic Mass: 199.006504; (20)Topological Polar Surface Area: 82.6; (21)Heavy Atom Count: 13; (22)Formal Charge: -1; (23)Complexity: 282.
People can use the following data to convert to the molecule structure.
1. SMILES:O=S(=O)(c1cc(C(=O)O)ccc1)C
2. InChI:InChI=1/C8H8O4S/c1-13(11,12)7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
3. InChIKey:KUTBMATZUQWFSR-UHFFFAOYAD
4. Std. InChI:InChI=1S/C8H8O4S/c1-13(11,12)7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
5. Std. InChIKey:KUTBMATZUQWFSR-UHFFFAOYSA-N