CAS No.2548-29-0,3-chlorosulfonyl-4-methyl-benzoic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	2548-29-0
Name:	3-chlorosulfonyl-4-methyl-benzoic acid
Article Data:	15

Formula:	C₈H₇ClO₄S
Molecular Weight:	234.66
Synonyms:	p-Toluicacid, 3-(chlorosulfonyl)- (7CI,8CI);3-(Chlorosulfonyl)-4-methylbenzoic acid;3-(Chlorosulfonyl)-p-toluic acid;3-Carboxy-6-methylbenzenesulfonyl chloride;4-Methyl-3-chlorosulfonylbenzoic acid;5-(Chlorosulfonyl)-4-methylbenzoic acid;NSC 184698;NSC 49751;
Density:	1.514 g/cm³
Melting Point:	173 °C(Solv: chloroform (67-66-3))
Boiling Point:	420 °C at 760 mmHg
Flash Point:	207.8 °C
PSA:	79.82000
LogP:	2.70150

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Specification

The Benzoic acid,3-(chlorosulfonyl)-4-methyl-, with the CAS registry number 2548-29-0, is also known as 3-Chlorosulfonyl-4-methyl-benzoic acid. This chemical's molecular formula is C₈H₇ClO₄S and molecular weight is 234.6568. What's more, its IUPAC name is 3-Chlorosulfonyl-4-methylbenzoic acid.

Physical properties about Benzoic acid,3-(chlorosulfonyl)-4-methyl are: (1)ACD/LogP: 2.52; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.25; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 3.03; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 68.82 Å²; (12)Index of Refraction: 1.576; (13)Molar Refractivity: 51.3 cm³; (14)Molar Volume: 154.8 cm³; (15)Polarizability: 20.33×10^-24cm³; (16)Surface Tension: 54.5 dyne/cm; (17)Density: 1.514 g/cm³; (18)Flash Point: 207.8 °C; (19)Enthalpy of Vaporization: 71.03 kJ/mol; (20)Boiling Point: 420 °C at 760 mmHg; (21)Vapour Pressure: 8.37E-08 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=S(Cl)(=O)c1cc(ccc1C)C(=O)O
(2) InChI: InChI=1/C8H7ClO4S/c1-5-2-3-6(8(10)11)4-7(5)14(9,12)13/h2-4H,1H3,(H,10,11)
(3) InChIKey: XVAASXODNQTGCP-UHFFFAOYAS