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Anisic acid

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Name

Anisic acid

EINECS 202-818-5
CAS No. 100-09-4 Density 1.208 g/cm3
Solubility Soluble in alcohol, ether, chloroform, slightly soluble in water, insoluble in cold water Melting Point 181-186 °C
Formula C8H8O3 Boiling Point 278.305 °C at 760 mmHg
Molecular Weight 152.15 Flash Point 115.46 °C
Transport Information 25kgs Appearance White powder
Safety 24/25 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 100-09-4 (Benzoic acid,4-methoxy-) Hazard Symbols IrritantXi
Synonyms

p-Anisicacid (6CI,7CI,8CI);4-Anisic acid;4-Methoxybenzoic acid;Draconicacid;NSC 32742;NSC 7926;p-Methoxybenzoic acid;

 

Anisic acid Specification

The Anisic acid with CAS registry number of 100-09-4 is also known as Benzoic acid,4-methoxy-. The IUPAC name is 4-Methoxybenzoic acid. It belongs to product categories of Liquid Crystal intermediates; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Organic Acids; Absolute Configuration Determination (Exciton Chirality CD Method); Enantiomer Excess & Absolute Configuration Determination; Exciton Chirality CD Method (for Hydroxyl Groups); Analytical Chemistry;Benzoic Acids (Building Blocks for Liquid Crystals); Building Blocks for Liquid Crystals; Functional Materials. Its EINECS registry number is 202-818-5. In addition, the formula is C8H8O3 and the molecular weight is 152.15. This chemical is a white powder and soluble in alcohol, ether, chloroform, slightly soluble in water, insoluble in cold water. What's more, it should be sealed in ventilated, cool and dry place away from fore, heat.

Physical properties about Anisic acid are: (1)ACD/LogP: 1.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): -1; (5)ACD/BCF (pH 5.5): 2; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 24; (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: 46.53Å2; (13)Index of Refraction: 1.546; (14)Molar Refractivity: 39.861 cm3; (15)Molar Volume: 125.965 cm3; (16)Polarizability: 15.802×10-24cm3; (17)Surface Tension: 44.9 dyne/cm; (18)Density: 1.208 g/cm3; (19)Flash Point: 115.46 °C; (20)Enthalpy of Vaporization: 54.601 kJ/mol; (21)Boiling Point: 278.305 °C at 760 mmHg; (22)Vapour Pressure: 0.002 mmHg at 25 °C.

Preparation of Anisic acid: it is prepared by reaction of hydroxybenzoic acid with dimethyl sulfate. Equation is as follows:

C7H6O3 + (CH3)2SO4 → C8H8O3

Uses of Anisic acid: it is used as a preservative and raw materials of medicine and fragrance. What's more, it is used to produce 4-methoxy-benzoic acid methyl ester by esterification reaction with methanol. The reaction occurs with reagents 4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholinium Cl, N-methylmorpholine at the temperature of 50 °C for 6 hours. The yield is about 88%.

Anisic acid is uesed to produce 4-methoxy-benzoic acid methyl ester by esterification reaction with methanol.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing. Avoid contact with skin and eyes. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: COC1=CC=C(C=C1)C(=O)O
2. InChI: InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
3. InChIKey: ZEYHEAKUIGZSGI-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous 400mg/kg (400mg/kg)   Cesko-Slovenska Farmacie. Vol. 31, Pg. 236, 1982.

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