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| CAS No.: | 579-75-9 |
|---|---|
| Name: | o-Anisic acid |
| Article Data: | 283 |
| Molecular Structure: | |
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| Formula: | C8H8O3 |
| Molecular Weight: | 152.15 |
| Synonyms: | NSC 3778;O-Methylsalicylic acid;Salicylicacid methyl ether;o-Methoxybenzoic acid; |
| EINECS: | 209-447-8 |
| Density: | 1.207 g/cm3 |
| Melting Point: | 98-100 °C(lit.) |
| Boiling Point: | 279.9 °C at 760 mmHg |
| Flash Point: | 116.3 °C |
| Solubility: | 4.2g/L(25 oC) |
| Appearance: | White to off-white crystalline powder |
| Hazard Symbols: |
 Xi
|
| Safety: | 24/25 |
| PSA: | 46.53000 |
| LogP: | 1.39340 |
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Specification
The o-Anisic acid with CAS registry number of 579-75-9 is also called Benzoic acid,2-methoxy-. Its EINECS registry number is 209-447-8. The IUPAC name is 2-methoxybenzoic acid. In addition, the molecular formula is C8H8O3 and the molecular weight is 152.15. It is a kind of white to off-white crystalline powder and belongs to the classes of Fine Chemical & Intermediates; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Organic acids.
Physical properties about this chemical are: (1)ACD/LogP: 1.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.08; (4)ACD/LogD (pH 7.4): -1.43; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.93; (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: 1.545; (14)Molar Refractivity: 39.86 cm3; (15)Molar Volume: 125.9 cm3; (16)Polarizability: 15.8 ×10-24cm3; (17)Surface Tension: 44.9 dyne/cm; (18)Density: 1.207 g/cm3; (19)Flash Point: 116.3 °C; (20)Enthalpy of Vaporization: 54.78 kJ/mol; (21)Boiling Point: 279.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00186 mmHg at 25°C.Preparation of o-Anisic acid: it can be prepared by 2-methoxy-benzylamine. The other product is 2-methoxy-benzonitrile. This reaction will need reagents tert-butylhydroperoxide and silica-supported selenamide, and solvent 2-methyl-propan-2-ol. The reaction time is 2 hours by heating. The yield is about 86%.
Preparation of o-Anisic acid: it can be prepared by 2-methoxy-benzylamine. The other product is 2-methoxy-benzonitrile. This reaction will need reagents tert-butylhydroperoxide and silica-supported selenamide, and solvent 2-methyl-propan-2-ol. The reaction time is 2 hours by heating. The yield is about 86%.
Uses of o-Anisic acid: it is used in organic synthesis and antiseptic disinfectant. And it can be used to get 2-chloro-6-methoxy-benzoic acid. This reaction will need reagents s-BuLi, N,N,N',N'-tetramethyl-1,2-ethylenediamine and hexachloroethane, and solvent tetrahydrofuran. The reaction time is 2 hours at reaction temperature of -78 °C. The yield is about 58%.
When you are using this chemical, please be cautious about it as the following:
During using it, you should avoid contact with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1ccccc1OC
(2)InChI: InChI=1/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
(3)InChIKey: ILUJQPXNXACGAN-UHFFFAOYAY
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD | intraperitoneal | > 500mg/kg (500mg/kg) | "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 6, Pg. 52, 1954. | |
| mouse | LD50 | subcutaneous | 300mg/kg (300mg/kg) | Cesko-Slovenska Farmacie. Vol. 31, Pg. 236, 1982. | |
| rat | LDLo | intraperitoneal | 3gm/kg (3000mg/kg) | BEHAVIORAL: EXCITEMENT BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) | Bulletin de la Societe Royale des Sciences de Liege. Vol. 47, Pg. 202, 1978. |
| rat | LDLo | intravenous | 2750mg/kg (2750mg/kg) | BEHAVIORAL: EXCITEMENT BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) | Bulletin de la Societe Royale des Sciences de Liege. Vol. 47, Pg. 202, 1978. |