4-Mercaptohydrocinnamic acid (63545-55-1)

The 4-Mercaptohydrocinnamic acid, with CAS registry number 63545-55-1, belongs to the following product categories: (1)Aromatic Propionic Acids; (2)Various Intermediates; (3)Intermediates; (4)Sulfur & Selenium Compounds. It has the systematic name of 3-(4-sulfanylphenyl)propanoic acid.

Physical properties about this chemical are: (1)ACD/LogP: 2.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.24; (4)ACD/LogD (pH 7.4): -1.21; (5)ACD/BCF (pH 5.5): 3.17; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 44.24; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 51.6 Å²; (13)Index of Refraction: 1.603; (14)Molar Refractivity: 50.17 cm³; (15)Molar Volume: 145.9 cm³; (16)Polarizability: 19.89×10^-24cm³; (17)Surface Tension: 53 dyne/cm; (18)Enthalpy of Vaporization: 62.18 kJ/mol ; (19)Vapour Pressure: 2.39E-05 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The 4-Mercaptohydrocinnamic acid irritates to eyes, respiratory system and skin. 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(S)cc1
(2)InChI: InChI=1/C9H10O2S/c10-9(11)6-3-7-1-4-8(12)5-2-7/h1-2,4-5,12H,3,6H2,(H,10,11)
(3)InChIKey: YQWPHBFLHAJVCG-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C9H10O2S/c10-9(11)6-3-7-1-4-8(12)5-2-7/h1-2,4-5,12H,3,6H2,(H,10,11)
(5)Std. InChIKey: YQWPHBFLHAJVCG-UHFFFAOYSA-N