Basic information
- Name:
Benzenesulfonic acid, 2,4,5-trimethyl-
- CAS No.:
3453-84-7
- Molecular Structure:
- Formula:
- C9H12O3S
- Molecular Weight:
- 200.257
- Synonyms:
- 1,2,4-Trimethyl-5-benzenesulfonicacid;2,4,5-Trimethylbenzenesulfonic acid;NSC 163978;Pseudocumene-5-sulfonicacid;
- Density:
- 1.243 g/cm3
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Specification
The Benzenesulfonic acid, 2, 4, 5-trimethyl-, with the CAS registry number of 3453-84-7, is also known as Pseudocumene-5-sulfonic acid. This chemical's molecular formula is C9H12O3S and molecular weight is 200.257. What's more, its IUPAC name is 2, 4, 5-Trimethylbenzenesulfonic acid.
Physical properties about Benzenesulfonic acid, 2, 4, 5-trimethyl- are: (1)ACD/LogP: 1.85; (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: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 51.75 Å2; (11)Index of Refraction: 1.545; (12)Molar Refractivity: 50.97 cm3; (13)Molar Volume: 161 cm3; (14)Polarizability: 20.2×10-24 cm3; (15)Surface Tension: 44.1 dyne/cm; (16)Density: 1.243 g/cm3.
Preparation: this chemical is prepared by 1, 2, 4-Trimethyl-benzene. The reaction needs reagent 95.0 % H2SO4 and solvent H2O. The reaction temperature is 25 °C. The yield is about 77 %.
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Uses: it is used to produce other chemicals. For example, it is used to produce 2, 4, 5-Trimethyl-benzenesulfonic acid 2-oxo-pentyl ester at ambient temperature. The reaction needs solvent Diethyl ether. The yield is about 44 %.
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You can still convert the following datas into molecular structure:
(1) SMILES: O=S(=O)(O)c1c(cc(c(c1)C)C)C
(2) InChI: InChI=1/C9H12O3S/c1-6-4-8(3)9(5-7(6)2)13(10,11)12/h4-5H,1-3H3,(H,10,11,12)
(3) InChIKey: RFDZNGIWELUYOT-UHFFFAOYAM
