CAS No.33963-58-5,4-methylsulfinylbenzoate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	33963-58-5
Name:	4-methylsulfinylbenzoate
Article Data:	42

Formula:	C₈H₇O₃S
Molecular Weight:	184.216
Synonyms:	Benzoicacid, p-(methylsulfinyl)- (6CI,8CI);4-Carboxyphenyl methyl sulfoxide;p-(Methylsulfinyl)benzoic acid;
Density:	1.44 g/cm³
Melting Point:	229 °C
Boiling Point:	403.3 °C at 760 mmHg
Flash Point:	197.7 °C
PSA:	73.58000
LogP:	1.98790

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Specification

The CAS register number of Benzoic acid,4-(methylsulfinyl)- is 33963-58-5. It also can be called as 4-Carboxyphenyl methyl sulfoxide and the systematic name about this chemical is 4-(methylsulfinyl)benzoic acid. The molecular formula about this chemical is C₈H₇O₃S and the molecular weight is 184.21.

Physical properties about Benzoic acid,4-(methylsulfinyl)- are: (1)ACD/LogP: 0.63; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 3; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 2; (9)Polar Surface Area: 62.58 Å²; (10)Index of Refraction: 1.648; (11)Molar Refractivity: 46.52 cm³; (12)Molar Volume: 127.8 cm³; (13)Polarizability: 18.44x10^-24cm³; (14)Surface Tension: 75.8 dyne/cm; (15)Density: 1.44 g/cm³; (16)Flash Point: 197.7 °C; (17)Enthalpy of Vaporization: 69.03 kJ/mol; (18)Boiling Point: 403.3 °C at 760 mmHg; (19)Vapour Pressure: 3.14E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(c1ccc(C(=O)O)cc1)C
(2)InChI: InChI=1/C8H8O3S/c1-12(11)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
(3)InChIKey: DTKRTQFUPNGBLZ-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C8H8O3S/c1-12(11)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
(5)Std. InChIKey: DTKRTQFUPNGBLZ-UHFFFAOYSA-N