4-METHYL-1-NAPHTHOIC ACID

The 4-Methyl-1-naphthalenecarboxylic acid with cas registry number of 4488-40-8 is also known as 1-Naphthalenecarboxylic acid, 4-methyl-. Both its systematic name and IUPAC name are the same which is called 4-methylnaphthalene-1-carboxylic acid. This chemical belongs to the categories: C11 to C12; Carbonyl Compounds; Carboxylic Acids.

The physical properties about this chemical are: (1)ACD/LogP: 3.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.17; (4)ACD/LogD (pH 7.4): 0.67; (5)ACD/BCF (pH 5.5): 12.08; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 82.14; (8)ACD/KOC (pH 7.4): 2.56; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.654; (13)Molar Refractivity: 55.85 cm³; (14)Molar Volume: 152.3 cm³; (15)Surface Tension: 52.8 dyne/cm; (16)Density: 1.222 g/cm³; (17)Flash Point: 174 °C; (18)Enthalpy of Vaporization: 67.13 kJ/mol; (19)Boiling Point: 387.4 °C at 760 mmHg; (20)Vapour Pressure: 1.08E-06 mmHg at 25°C.

Preparation of 4-Methyl-1-naphthalenecarboxylic acid: it can be made by reaction of 1-methyl-naphthalene and carbon dioxide. In this process, you still need reagent AlBr₃, solvent benzene. The reaction occurs at temperature 40 ℃ for 24 hours under pressure 22,501.8 with 33% yield.

Uses of 4-Methyl-1-naphthalenecarboxylic acid: this chemical can be used to prepare (4-Methyl-[1]naphthyl)-methanol by using reagent BH₃ and solvent tetrahydrofuran at ambient temperature. It will last 1 hour with 90% yield.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c2c1ccccc1c(cc2)C;
(2)InChI: InChI=1/C12H10O2/c1-8-6-7-11(12(13)14)10-5-3-2-4-9(8)10/h2-7H,1H3,(H,13,14);
(3)InChIKey: SIVYRLBDAPKADZ-UHFFFAOYAT