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104-18-7

Basic Information
CAS No.: 104-18-7
Name: 2-(4-AMINOPHENYLTHIO)ACETIC ACID
Molecular Structure:
Molecular Structure of 104-18-7 (2-(4-AMINOPHENYLTHIO)ACETIC ACID)
Formula: C8H9NO2S
Molecular Weight: 183.231
Synonyms: Aceticacid, [(4-aminophenyl)thio]- (9CI);Acetic acid, [(p-aminophenyl)thio]-(6CI,8CI);(4-Aminophenylsulfanyl)ethanoic acid;2-(4-Aminophenylthio)aceticacid;4-Aminophenylmercaptoacetic acid;4-Aminophenylthioacetic acid;NSC125376;NSC 43555;[(p-Aminophenyl)thio]acetic acid;p-Aminophenylmercaptoacetic acid;
EINECS: 203-182-1
Density: 1.35 g/cm3
Melting Point: 197-203 °C
Boiling Point: 405.3 °C at 760 mmHg
Flash Point: 198.9 °C
Appearance: light khaki crystalline powder
Hazard Symbols: HarmfulXn, IrritantXi
Risk Codes: 22-43
Safety: 36/37
Transport Information: UN 2811
PSA: 88.62000
LogP: 2.02670
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Specification

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