Methyl anisate

Reported in EPA TSCA Inventory.

The Methyl anisate, with the CAS registry number 121-98-2, is also known as p-Anisic acid, methyl ester. It belongs to the product category of Aromatic Esters. Its EINECS number is 204-513-2. This chemical's molecular formula is C₉H₁₀O₃ and molecular weight is 166.17. What's more, its systematic name is Methyl 4-methoxybenzoate. Its classification codes are: (1)Natural Product; (2)Skin / Eye Irritant. This chemical is used as pharmaceutical intermediates, and it is also used in organic synthesis.

Physical properties of Methyl anisate are: (1)ACD/LogP: 2.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.27; (4)ACD/LogD (pH 7.4): 2.27; (5)ACD/BCF (pH 5.5): 31.28; (6)ACD/BCF (pH 7.4): 31.28; (7)ACD/KOC (pH 5.5): 409.15; (8)ACD/KOC (pH 7.4): 409.15; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.502; (14)Molar Refractivity: 44.705 cm³; (15)Molar Volume: 151.329 cm³; (16)Polarizability: 17.722×10^-24cm³; (17)Surface Tension: 35.27 dyne/cm; (18)Density: 1.098 g/cm³; (19)Flash Point: 98.062 °C; (20)Enthalpy of Vaporization: 49.349 kJ/mol; (21)Boiling Point: 255.999 °C at 760 mmHg; (22)Vapour Pressure: 0.016 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-methoxy-benzoic acid and methanol at the temperature of 65 °C. This reaction will need reagent chlorotrimethylsilane with the reaction time of 1 hour. The yield is about 90%.

Uses of Methyl anisate: it can be used to produce 3-bromo-4-methoxy-benzoic acid methyl ester at the temperature of 20 °C. It will need reagents potassium bromide, oxone and solvents H₂O, acetonitrile with the reaction time of hours. The yield is about 97%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. You should not breathe dust. When using it, you must avoid contact with eyes.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1ccc(OC)cc1
(2)Std. InChI: InChI=1S/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H3
(3)Std. InChIKey: DDIZAANNODHTRB-UHFFFAOYSA-N

The toxicity data is as follows:  

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rabbit	LD50	skin	> 5gm/kg (5000mg/kg)		Food and Cosmetics Toxicology. Vol. 14, Pg. 481, 1976.
rat	LD50	oral	> 5gm/kg (5000mg/kg)		Food and Cosmetics Toxicology. Vol. 14, Pg. 481, 1976.