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| CAS No.: | 1878-49-5 |
|---|---|
| Name: | (2-Methylphenoxy)acetic acid |
| Article Data: | 62 |
| Molecular Structure: | |
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| Formula: | C9H10O3 |
| Molecular Weight: | 166.177 |
| Synonyms: | Aceticacid, (2-methylphenoxy)- (9CI);Acetic acid, (o-tolyloxy)- (6CI,7CI,8CI);(o-Methylphenoxy)acetic acid;2-(2-Methylphenoxy)acetic acid;2-(o-Tolyloxy)acetic acid;2-[(2-Methylphenyl)oxy]acetic acid;NSC 5293;o-Cresolglycolic acid;o-Cresoxyacetic acid;o-Cresyloxyacetic acid;o-Tolyloxyacetic acid; |
| EINECS: | 217-517-4 |
| Density: | 1.179 g/cm3 |
| Melting Point: | 155-157 °C(lit.) |
| Boiling Point: | 288.4 °C at 760 mmHg |
| Flash Point: | 115.7 °C |
| Appearance: | white needle-like crystal |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 46.53000 |
| LogP: | 1.45840 |
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| Conditions | Yield |
|---|---|
| Stage #1: potassium chloroacetate; potassium o-cresolate In water for 2h; Reflux; Stage #2: With hydrogenchloride In water at 30℃; pH=1; | 98% |
| Conditions | Yield |
|---|---|
| With sodium hydroxide; bentonite In water for 0.0833333h; microwave irradiation; | 94% |
| With sodium hydroxide In water at 100℃; for 2h; Inert atmosphere; | 51% |
| With sodium hydroxide In water Reflux; | 15% |
| Conditions | Yield |
|---|---|
| With lithium chloride In N,N-dimethyl-formamide for 22h; Heating; | A 90% B 5% |
| Conditions | Yield |
|---|---|
| With sodium hydroxide In ethanol; water for 1h; Reflux; | 89.3% |
| With sodium hydroxide at 120℃; pH=8 - 9; pH-value; |
- 93917-68-1
ethyl (2-methylphenoxy)acetate
- 1878-49-5
o-methylphenoxyacetic acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide In ethanol Reflux; | 86% |
| With sodium hydroxide In ethanol; water Reflux; | 81% |
| Conditions | Yield |
|---|---|
| With copper(l) iodide; caesium carbonate In water; dimethyl sulfoxide at 120℃; for 24h; Inert atmosphere; Schlenk technique; | 82% |
| Conditions | Yield |
|---|---|
| With butan-1-ol anschliessend Erhitzen mit wss. NaOH; |
- 22560-43-6
ortho-methylphenoxyacetamide
- 1878-49-5
o-methylphenoxyacetic acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide |
| Conditions | Yield |
|---|---|
| With ethanol Erwaermen des Reaktionsgemisches mit wss. NaOH; |
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Specification
The Acetic acid,2-(2-methylphenoxy)- is an organic compound with the formula C9H10O3. The IUPAC name of this chemical is 2-(2-methylphenoxy)acetic acid. With the CAS registry number 1878-49-5, it is also named as 2-(2-methylphenoxy)acetic acid. The product's categories are Phenoxyacetic Acids and Alcohols (substituted); C9; Carbonyl Compounds; Carboxylic Acids. Besides, it is a white needle-like crystal, which should be stored in a closed cool and dry place.
Physical properties about Acetic acid,2-(2-methylphenoxy)- are: (1)ACD/LogP: 1.80; (2)ACD/LogD (pH 5.5): -0.46; (3)ACD/LogD (pH 7.4): -1.81; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1.24; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 35.53 Å2; (12)Index of Refraction: 1.536; (13)Molar Refractivity: 43.95 cm3; (14)Molar Volume: 140.8 cm3; (15)Polarizability: 17.42×10-24cm3; (16)Surface Tension: 44.2 dyne/cm; (17)Density: 1.179 g/cm3; (18)Flash Point: 115.7 °C; (19)Enthalpy of Vaporization: 55.73 kJ/mol; (20)Boiling Point: 288.4 °C at 760 mmHg; (21)Vapour Pressure: 0.00109 mmHg at 25°C.
Preparation: this chemical can be prepared by o-tolyloxy-acetic acid methyl ester. This reaction will need reagent LiCl and solvent dimethylformamide. The reaction time is 22 hours by heating. The yield is about 90%.
Uses of Acetic acid,2-(2-methylphenoxy)-: it can be used to produce 4-amino-5-o-tolyloxymethyl-2,4-dihydro-[1,2,4]triazole-3-thione at temperature of 180 °C. The reaction time is 15 min. The yield is about 72%.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)COc1ccccc1C
(2)InChI: InChI=1/C9H10O3/c1-7-4-2-3-5-8(7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
(3)InChIKey: QJVXBRUGKLCUMY-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C9H10O3/c1-7-4-2-3-5-8(7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
(5)Std. InChIKey: QJVXBRUGKLCUMY-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | intraperitoneal | 452mg/kg (452mg/kg) | Travaux de la Societe de Pharmacie de Montpellier. Vol. 34, Pg. 121, 1974. |