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| CAS No.: | 89-71-4 |
|---|---|
| Name: | Methyl o-toluate |
| Molecular Structure: | |
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|
|
| Formula: | C9H10O2 |
| Molecular Weight: | 150.177 |
| Synonyms: | o-Toluicacid, methyl ester (6CI,7CI,8CI);2-Methylbenzoic acid methyl ester;2-Toluicacid methyl ester;Methyl 2-methylbenzoate;Methyl 2-toluate;Methylo-methylbenzoate;Methyl orthotoluate;NSC 9402; |
| EINECS: | 201-932-2 |
| Density: | 1.045 g/cm3 |
| Melting Point: | -50ºC |
| Boiling Point: | 215 °C at 760 mmHg |
| Flash Point: | 82.2 °C |
| Solubility: | Not miscible or difficult to mix in water. |
| Appearance: | clear colorless liquid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 37/39-26-36 |
| PSA: | 26.30000 |
| LogP: | 1.78160 |
- 958254-66-51H-Imidazo[4,5-b]pyridine-2-carboxaldehyde, 1-methyl-, hydrochloride
- 99170-93-1N-Methyl-2-oxazolamine
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- 90221-55-92-bromo-5-methylbenzaldehyde
- 97730-31-9(S)-4'-(2-Methylbutyl)Biphenyl-4-Carbonitrile
- 926293-55-26-Bromo-2-methylpyridine-3-carboxaldehyde
- 911112-05-55-Iodo-3-(trifluoromethyl)-2-pyridinamine
- 95789-13-21,3,7-trimethylpurine-2,6-dione
- 956104-42-02-Bromo-5-nitro-3-(trifluoromethyl)pyridine
- 910247-97-11,2,3-Trimethylimidazolium dimethyl phosphate
| Conditions | Yield |
|---|---|
| Stage #1: methanol With sodium tetrachloroaurate(III) dihyrate; potassium carbonate at 20℃; for 0.0166667h; Green chemistry; Stage #2: 2-methyl-benzyl alcohol at 20℃; for 0.0333333h; Green chemistry; Stage #3: With oxygen at 80℃; under 760.051 Torr; Autoclave; Green chemistry; | 94% |
| With Au#Co; oxygen; potassium carbonate at 80℃; under 750.075 Torr; for 7h; Autoclave; | 94% |
| With potassium carbonate at 80℃; under 750.075 Torr; for 6h; | 91.7% |
| Conditions | Yield |
|---|---|
| With sulfuric acid for 41h; Heating; | 93% |
| With sulfuric acid for 4h; Heating; | 90% |
| With beef pancreas lipase at 20℃; for 5h; | 86% |
| Conditions | Yield |
|---|---|
| With sodium hydrogencarbonate In N-methyl-acetamide | 90.6% |
| With potassium carbonate In acetone; acetonitrile at 20 - 50℃; for 2h; Inert atmosphere; | |
| With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 10h; Inert atmosphere; Sealed tube; | |
| In acetonitrile for 8h; Inert atmosphere; Alkaline conditions; |
- 24424-99-5
di-tert-butyl dicarbonate
- 91994-11-5
5,5-dimethyl-2-(o-tolyl)-1,3,2-dioxaborinane
- 74-88-4
methyl iodide
- 89-71-4
2-Methyl-benzoic acid methyl ester
| Conditions | Yield |
|---|---|
| Stage #1: di-tert-butyl dicarbonate; 5,5-dimethyl-2-(o-tolyl)-1,3,2-dioxaborinane With 4,4'-dimethyl-2,2'-bipyridines; lithium methanolate; copper(l) chloride In N,N-dimethyl acetamide at 30℃; for 6h; Inert atmosphere; Schlenk technique; Stage #2: methyl iodide In N,N-dimethyl acetamide at 30℃; for 2h; Schlenk technique; | 85% |
| Conditions | Yield |
|---|---|
| With triethylamine; Azobenzene In tetrahydrofuran at 20℃; for 24h; | 97% |
| With urea hydrogen peroxide adduct; p-toluenesulfonyl chloride at 60℃; for 8h; | 88% |
| With dihydrogen peroxide; bromine In dichloromethane; water for 4h; Reflux; | 87% |
- 67-56-1
methanol
- 95-46-5
2-methylphenyl bromide
- 68-12-2, 33513-42-7
N,N-dimethyl-formamide
A
- 89-71-4
2-Methyl-benzoic acid methyl ester
B
- 6639-19-6
N,N,2-trimethylbenzamide
| Conditions | Yield |
|---|---|
| Stage #1: 2-methylphenyl bromide With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 0.5h; Stage #2: N,N-dimethyl-formamide In tetrahydrofuran; hexane at -78 - 20℃; for 2h; Stage #3: methanol Further stages; | A 78% B 7% |
| Conditions | Yield |
|---|---|
| With triethylamine at 20℃; for 0.5h; | |
| With triethylamine In dichloromethane at 0℃; | |
| at 0 - 5℃; | |
| With triethylamine In dichloromethane at 0℃; Inert atmosphere; | 1.42 g |
- 577-16-2, 122382-54-1
2-Methylacetophenone
- 89-71-4
2-Methyl-benzoic acid methyl ester
| Conditions | Yield |
|---|---|
| With oxygen; 1-(n-butyl)-3-methylimidazolium triflate at 20℃; for 0.333333h; Baeyer-Villiger Ketone Oxidation; Electrochemical reaction; Green chemistry; | 94% |
- 201230-82-2
carbon monoxide
- 95-46-5
2-methylphenyl bromide
A
- 118-90-1
ortho-methylbenzoic acid
B
- 89-71-4
2-Methyl-benzoic acid methyl ester
| Conditions | Yield |
|---|---|
| With methanol; tert-Amyl alcohol; sodium hydride; cobalt(II) acetate In tetrahydrofuran at 40℃; under 760 Torr; for 18h; Irradiation; | A 9.5% B 53% |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: oxalyl chloride / CH2Cl2; dimethylformamide / 2 h / Heating 2.1: pyridine / CH2Cl2 / 20 h 3.1: Na2HPO4 / acetonitrile / 20 °C 3.2: 94 percent / aq. NaHCO3 / 18 h View Scheme | |
| Multi-step reaction with 3 steps 1.1: oxalyl chloride / CH2Cl2; dimethylformamide / 2 h / Heating 2.1: pyridine / CH2Cl2 / 20 h 3.1: Na2HPO4 / acetonitrile / 20 °C 3.2: 87 percent / aq. NaHCO3 / 18 h View Scheme | |
| With sulfuric acid In methanol; water |
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Specification
The Benzoic acid,2-methyl-, methyl ester is an organic compound with the formula C9H10O2. The IUPAC name of this chemical is methyl 2-methylbenzoate. With the CAS registry number 89-71-4, it is also named as o-Toluic acid, methyl ester. The product's categories are Carboxylicester; Aromatic Esters. Besides, it is a clear colorless liquid, which should be stored in a closed cool and dry place. It is used for organic synthesis.
Physical properties about Benzoic acid,2-methyl-, methyl ester are: (1)ACD/LogP: 2.66; (2)ACD/LogD (pH 5.5): 2.66; (3)ACD/LogD (pH 7.4): 2.66; (4)ACD/BCF (pH 5.5): 61.46; (5)ACD/BCF (pH 7.4): 61.46; (6)ACD/KOC (pH 5.5): 663.56; (7)ACD/KOC (pH 7.4): 663.56; (8)#H bond acceptors: 2 ; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 26.3 Å2; (11)Index of Refraction: 1.508; (12)Molar Refractivity: 42.85 cm3; (13)Molar Volume: 143.6 cm3; (14)Polarizability: 16.98×10-24cm3; (15)Surface Tension: 35.1 dyne/cm; (16)Density: 1.045 g/cm3; (17)Flash Point: 82.2 °C; (18)Enthalpy of Vaporization: 45.13 kJ/mol; (19)Boiling Point: 215 °C at 760 mmHg; (20)Vapour Pressure: 0.151 mmHg at 25°C.
Preparation: this chemical can be prepared by 2-methyl-benzoic acid and methanol. This reaction will need reagent H2SO4.
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Uses of Benzoic acid,2-methyl-, methyl ester: it can be used to produce 2-bromomethyl-benzoic acid methyl ester. It will need reagent NBS and solvent CCl4.
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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 gloves and eye/face protection. 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(OC)c1ccccc1C
(2)InChI: InChI=1/C9H10O2/c1-7-5-3-4-6-8(7)9(10)11-2/h3-6H,1-2H3
(3)InChIKey: WVWZECQNFWFVFW-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C9H10O2/c1-7-5-3-4-6-8(7)9(10)11-2/h3-6H,1-2H3
(5)Std. InChIKey: WVWZECQNFWFVFW-UHFFFAOYSA-N