Benzoic acid,3-(methylthio)- (825-99-0)

The IUPAC name of 3-(Methylthio)benzoic acid is 3-methylsulfanylbenzoic acid. With the CAS registry number 825-99-0, it is also named as Benzoic acid,3-(methylthio)-. The product's categories are C8, carbonyl compounds and carboxylic acids. Besides, its molecular formula is C₈H₈O₂S and its molecular weight is 168.21. In addition, this chemical should be stored in a closed, cool and dry place, and avoid contacting with strong oxidizing agents.

The other characteristics of 3-(Methylthio)benzoic acid can be summarized as: (1)ACD/LogP: 2.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.01; (4)ACD/BCF (pH 5.5): 1.53; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 18.24; (7)ACD/KOC (pH 7.4): 1; (8)H bond acceptors: 2; (9)H bond donors: 1; (10)Freely Rotating Bonds: 2; (11)Polar Surface Area: 51.6 Å²; (12)Index of Refraction: 1.612; (13)Molar Refractivity: 45.66 cm³; (14)Molar Volume: 131.2 cm³; (15)Polarizability: 18.1×10^-24cm³; (16)Surface Tension: 54.4 dyne/cm; (17)Density: 1.28 g/cm³; (18)Flash Point: 148.2 °C; (19)Melting point: 126-130 °C; (20)Enthalpy of Vaporization: 59.46 kJ/mol; (21)Boiling Point: 321.5 °C at 760 mmHg; (22)Vapour Pressure: 0.000123 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(O)c1cc(SC)ccc1
(2)InChI:InChI=1/C8H8O2S/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
(3)InChIKey:PZGADOOBMVLBJE-UHFFFAOYAD
(4)Std. InChI:InChI=1S/C8H8O2S/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
(5)Std. InChIKey:PZGADOOBMVLBJE-UHFFFAOYSA-N