2-(NAPHTH-1-YLMETHYLTHIO)ACETIC ACID

The Acetic acid,2-[(1-naphthalenylmethyl)thio]-, with the CAS registry number 5254-92-2, is also known as (1-Naphthylmethylthio)acetic acid and 2-(Naphth-1-ylmethylthio)acetic acid. This chemical's molecular formula is C₁₃H₁₂O₂S and molecular weight is 232.2982. What's more, its systematic name is called [(Naphthalen-1-ylmethyl)sulfanyl]acetic acid. When you are dealing with this chemical, you should be very careful. This chemical is irritating to the skin or other mucous membranes.

Physical properties about this chemical are: (1)ACD/LogP: 3.33; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.57; (4)ACD/BCF (pH 5.5): 3.48; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 26.9; (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: 51.6Ų; (12)Index of Refraction: 1.67; (13)Molar Refractivity: 67.83 cm³; (14)Molar Volume: 181.4 cm³; (15)Surface Tension: 57.6 dyne/cm; (16)Density: 1.28 g/cm³; (17)Flash Point: 212.3 °C; (18)Enthalpy of Vaporization: 71.93 kJ/mol; (19)Boiling Point: 427.4 °C at 760 mmHg; (20)Vapour Pressure: 4.58E-08 mmHg at 25 °C; (22)Melting Point: 111-113 °C.

Preparation of Acetic acid,2-[(1-naphthalenylmethyl)thio]-: this chemical can be prepared by Mercaptoacetic acid and 1-Chloromethyl-naphthalene.

This reaction needs reagent NaOH and solvent Acetone at temperature of 0-5 °C. The reaction time is 15 hours. The yield is 80%.

Uses of Acetic acid,2-[(1-naphthalenylmethyl)thio]-: it is used to produce other chemicals. For example, it is used to produce 1-Oxo-3-thia-1,2,3,4-tetrahydrophenanthrene.

The reaction occurs with reagent P₂O₅ and solvent Benzene. The reaction time is 5 hours. The yield is 30%.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)CSCc2cccc1ccccc12
(2) InChI: InChI=1/C13H12O2S/c14-13(15)9-16-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8-9H2,(H,14,15)
(3) InChIKey: ILWCKTCKRREVNT-UHFFFAOYAS