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Methyl o-toluate
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Name

Methyl o-toluate

 EINECS 201-932-2
CAS No. 89-71-4 Density 1.045 g/cm3
PSA 26.30000 LogP 1.78160
Solubility Not miscible or difficult to mix in water. Melting Point -50ºC
Formula C9H10O2 Boiling Point 215 °C at 760 mmHg
Molecular Weight 150.177 Flash Point 82.2 °C
Transport Information N/A Appearance clear colorless liquid
Safety 37/39-26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 89-71-4 (Methyl o-toluate) Hazard Symbols IrritantXi
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;

Article Data 173

Methyl o-toluate Synthetic route

67-56-1

methanol

89-95-2

2-methyl-benzyl alcohol

89-71-4

2-Methyl-benzoic acid methyl ester

Conditions
ConditionsYield
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%
118-90-1

ortho-methylbenzoic acid

67-56-1

methanol

89-71-4

2-Methyl-benzoic acid methyl ester

Conditions
ConditionsYield
With sulfuric acid for 41h; Heating;93%
With sulfuric acid for 4h; Heating;90%
With beef pancreas lipase at 20℃; for 5h;86%
118-90-1

ortho-methylbenzoic acid

74-88-4

methyl iodide

89-71-4

2-Methyl-benzoic acid methyl ester

Conditions
ConditionsYield
With sodium hydrogencarbonate In N-methyl-acetamide90.6%
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
ConditionsYield
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%
67-56-1

methanol

529-20-4

2-methylphenyl aldehyde

89-71-4

2-Methyl-benzoic acid methyl ester

Conditions
ConditionsYield
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
ConditionsYield
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%
67-56-1

methanol

933-88-0

ortho-toluoyl chloride

89-71-4

2-Methyl-benzoic acid methyl ester

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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%
118-90-1

ortho-methylbenzoic acid

89-71-4

2-Methyl-benzoic acid methyl ester

Conditions
ConditionsYield
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

Methyl o-toluate 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.



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.

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

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