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CAS No.: | 704-45-0 |
---|---|
Name: | 2-METHOXY-4-METHYLBENZOIC ACID |
Article Data: | 22 |
Molecular Structure: | |
Formula: | C9H10O3 |
Molecular Weight: | 166.177 |
Synonyms: | o-Anisicacid, 4-methyl- (6CI,7CI);2-Methoxy-4-methylbenzoic acid;4-Methyl-2-methoxybenzoic acid; |
Density: | 1.168g/cm3 |
Melting Point: | 103-107 °C(lit.) |
Boiling Point: | 308.7 °C at 760 mmHg |
Flash Point: | 125.6 °C |
Hazard Symbols: | Xn; Xi |
Risk Codes: | 22 |
Safety: | 36 |
PSA: | 46.53000 |
LogP: | 1.70180 |
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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