3-(4-METHYLTHIOPHENYL)PROPIONIC ACID

The Benzenepropanoicacid, 4-(methylthio)-, with CAS registry number 138485-81-1, has the systematic name of 3-[4-(methylsulfanyl)phenyl]propanoic acid. Besides this, it is also called 4-(Methylthio)benzenepropanoic acid. And the chemical formula of this chemical is C₁₀H₁₂O₂S.

Physical properties of Benzenepropanoicacid, 4-(methylthio)-: (1)ACD/LogP: 2.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.44; (4)ACD/BCF (pH 5.5): 4.45; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 56.69; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 51.6 Å²; (12)Index of Refraction: 1.583; (13)Molar Refractivity: 54.92 cm³; (14)Molar Volume: 164.1 cm³; (15)Polarizability: 21.77×10^-24cm³; (16)Surface Tension: 50 dyne/cm; (17)Density: 1.19 g/cm³; (18)Flash Point: 164.7 °C; (19)Enthalpy of Vaporization: 62.59 kJ/mol; (20)Boiling Point: 348.7 °C at 760 mmHg; (21)Vapour Pressure: 1.86E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-methylsulfanyl-trans-cinnamic acid. This reaction will need reagent Mg and solvent methanol. The reaction time is 2 hour(s) with reaction temperature of 25 - 55 ℃. The yield is about 66%.

Uses of Benzenepropanoicacid, 4-(methylthio)-: it can be used to produce 6-methylsulfanyl-indan-1-one. This reaction will need reagent PPA. The reaction time is 10 min with reaction temperature of 100℃. The yield is about 82%.

When you are using this chemical, please be cautious about it as the following:
The Benzenepropanoicacid, 4-(methylthio)- has risk of serious damage to the eyes. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCc1ccc(SC)cc1
(2)InChI: InChI=1/C10H12O2S/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12)
(3)InChIKey: ASTVFRXZLBGVRL-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C10H12O2S/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12)
(5)Std. InChIKey: ASTVFRXZLBGVRL-UHFFFAOYSA-N