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3-Methylsulphonylbenzoic acid

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Name

3-Methylsulphonylbenzoic acid

EINECS N/A
CAS No. 5345-27-7 Density 1.392 g/cm3
PSA 79.82000 LogP 1.86910
Solubility N/A Melting Point 230-238 °C
Formula C8H8O4S Boiling Point 457.8 °C at 760 mmHg
Molecular Weight 200.215 Flash Point 230.7 °C
Transport Information N/A Appearance White to very slightly yellow powder
Safety 24/25 Risk Codes 41
Molecular Structure Molecular Structure of 5345-27-7 (3-(METHYLSULFONYL)BENZOIC ACID) Hazard Symbols IrritantXi
Synonyms

Benzoicacid, m-(methylsulfonyl)- (6CI,7CI,8CI);3-(Methylsulfonyl)benzoic acid;3-Methanesulfonylbenzoic acid;NSC 3019;m-(Methylsulfonyl)benzoic acid;

 

3-Methylsulphonylbenzoic acid 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 

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