2-METHOXY-4-METHYLBENZOIC ACID

The Benzoic acid,2-methoxy-4-methyl-, with CAS registry number 704-45-0, belongs to the following product categories: (1)C9; (2)Carbonyl Compounds; (3)Carboxylic Acids. It has the systematic name of 2-methoxy-4-methylbenzoic acid. This chemical is harmful if swallowed. When use this chemical, wear suitable protective clothing.

Physical properties of Benzoic acid,2-methoxy-4-methyl-: (1)ACD/LogP: 1.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.7; (4)ACD/LogD (pH 7.4): -0.89; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 15.25; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.54; (14)Molar Refractivity: 44.68 cm³; (15)Molar Volume: 142.2 cm³; (16)Polarizability: 17.71×10^-24cm³; (17)Surface Tension: 42.7 dyne/cm; (18)Density: 1.168 g/cm³; (19)Flash Point: 125.6 °C; (20)Enthalpy of Vaporization: 58.01 kJ/mol; (21)Boiling Point: 308.7 °C at 760 mmHg; (22)Vapour Pressure: 0.00029 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-methoxy-4-methyl-benzaldehyde. This reaction will need reagents sulfamic acid, sodium chlorite and solvents tetrahydrofuran, H₂O. The yield is about 99%.

Uses of Benzoic acid,2-methoxy-4-methyl-: it can be used to produce C₁₄H₁₃N₃O^.ClH. This reaction will need reagent POCl₃. The reaction time is 4 hour(s). The yield is about 92%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1ccc(cc1OC)C
(2)InChI: InChI=1/C9H10O3/c1-6-3-4-7(9(10)11)8(5-6)12-2/h3-5H,1-2H3,(H,10,11)
(3)InChIKey: SOWDWUPMHVDZGL-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C9H10O3/c1-6-3-4-7(9(10)11)8(5-6)12-2/h3-5H,1-2H3,(H,10,11)
(5)Std. InChIKey: SOWDWUPMHVDZGL-UHFFFAOYSA-N