2-(4-AMINOPHENYLTHIO)ACETIC ACID

The Acetic acid,2-[(4-aminophenyl)thio]- is an organic compound with the formula C₈H₉NO₂S. The IUPAC name of this chemical is 2-(4-aminophenyl)sulfanylacetic acid. With the CAS registry number 104-18-7, it is also named as (4-Aminophenylthio)acetic acid. This chemical is light khaki crystalline powder which should be kept away from oxidant. Additionally, it should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.24; (4)ACD/LogD (pH 7.4): -2.87; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.65; (13)Molar Refractivity: 49.29 cm³; (14)Molar Volume: 135 cm³; (15)Polarizability: 19.54×10^-24 cm³; (16)Surface Tension: 66.8 dyne/cm; (17)Enthalpy of Vaporization: 69.27 kJ/mol; (18)Vapour Pressure: 2.69E-07 mmHg at 25°C; (19)Rotatable Bond Count: 3; (20)Exact Mass: 183.035399; (21)MonoIsotopic Mass: 183.035399; (22)Topological Polar Surface Area: 88.6; (23)Heavy Atom Count: 12; (24)Complexity: 155.

Uses of Acetic acid,2-[(4-aminophenyl)thio]-: It can react with 2-phenyl-benzo[d][1,3]oxazin-4-one to get 2-(Phenyl-4-(3H)-quinazolyl)-phenyl-4'-mercaptoacetic acid. This reaction needs solvents pyridine and H₂O by heating. The reaction time is 5 hours. The yield is 50%.

When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed. And it may cause sensitization by skin contact. If you want to contact this product, you must wear suitable protective clothing and gloves.

People can use the following data to convert to the molecule structure. 
1. SMILES:O=C(O)CSc1ccc(cc1)N
2. InChI:InChI=1/C8H9NO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5,9H2,(H,10,11)
3. InChIKey:CTPIHHXCACYCIV-UHFFFAOYAJ