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| CAS No.: | 644-36-0 |
|---|---|
| Name: | 2-Methylphenylacetic acid |
| Article Data: | 67 |
| Molecular Structure: | |
|
|
|
| Formula: | C9H10O2 |
| Molecular Weight: | 150.177 |
| Synonyms: | Aceticacid, o-tolyl- (6CI,7CI,8CI);2-(2-Methylphenyl)acetic acid;2-(2-Tolyl)acetic acid;2-(o-Tolyl)acetic acid;2-Methylbenzeneacetic acid;NSC 16053;o-Methylphenylacetic acid;o-Tolylaceticacid; |
| EINECS: | 211-416-9 |
| Density: | 1.127 g/cm3 |
| Melting Point: | 88-90 °C(lit.) |
| Boiling Point: | 279.3 °C at 760 mmHg |
| Flash Point: | 176.5 °C |
| Solubility: | insoluble in water |
| Appearance: | white or light yellow lumpy crystal |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 37.30000 |
| LogP: | 1.62210 |
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- 19819-98-8
2-o-tolylethanol
- 644-36-0
o-methylphenylacetic acid
| Conditions | Yield |
|---|---|
| With periodic acid; pyridinium chlorochromate In acetonitrile | 98% |
| With periodic acid; tripropylammonium fluorochromate (VI) In acetonitrile at 0℃; | 98% |
| Conditions | Yield |
|---|---|
| With palladium 10% on activated carbon; W(OTf)6; hydrogen; acetic acid at 50℃; under 760.051 Torr; for 12h; | 98% |
| With palladium on activated carbon; W(OTf)6; hydrogen In acetic acid at 50℃; under 760.051 Torr; for 12h; | 97% |
- 40291-39-2
ethyl 2-(2-methylphenyl)acetate
- 644-36-0
o-methylphenylacetic acid
| Conditions | Yield |
|---|---|
| With water; sodium hydroxide In 1,4-dioxane at 60℃; for 2h; pH=10 - 14; | 97% |
| With potassium hydroxide In ethanol at 20℃; for 15h; | 0.33 g |
- 22364-68-7
2-tolylmethylnitrile
- 644-36-0
o-methylphenylacetic acid
| Conditions | Yield |
|---|---|
| With 1-butyl-3-methylimidazolium hydrogen sulfate; water at 60 - 65℃; for 1.25h; Green chemistry; | 94% |
| With sulfuric acid; acetic acid | |
| With potassium hydroxide; dihydrogen peroxide Behandlung mit Salzsaeure; |
- 512787-29-0
1-(pyrrolidin-1-yl)-2-(o-tolyl)ethan-1-one
- 644-36-0
o-methylphenylacetic acid
| Conditions | Yield |
|---|---|
| With hydrogenchloride In 1,4-dioxane for 41h; Heating; | 91% |
| Conditions | Yield |
|---|---|
| With potassium hydroxide In 5,5-dimethyl-1,3-cyclohexadiene Reflux; | 90% |
| Conditions | Yield |
|---|---|
| With cobalt(II) pyridine-2-carboxylate; palladium diacetate; sodium hydroxide In methanol at 150℃; under 11251.1 Torr; for 6h; Autoclave; | 89% |
| With palladium hydroxide, 20 wt% on carbon; tetrabutylammomium bromide; water In tetrahydrofuran at 110℃; under 7500.75 Torr; for 4h; Sealed tube; Autoclave; | 65% |
| Conditions | Yield |
|---|---|
| Stage #1: carbon monoxide With C28H22CoN4O6 In butan-1-ol at 60℃; under 760.051 Torr; for 2h; Glovebox; High pressure; Green chemistry; Stage #2: 1-chloromethyl-2-methylbenzene With tetra-(n-butyl)ammonium iodide; sodium hydroxide In butan-1-ol at 60℃; under 760.051 Torr; for 22h; Glovebox; High pressure; Green chemistry; regioselective reaction; | 88% |
| With bis-triphenylphosphine-palladium(II) chloride; tetraethylammonium chloride; sodium hydroxide In 5,5-dimethyl-1,3-cyclohexadiene at 80℃; under 11251.1 Torr; for 20h; Autoclave; regioselective reaction; | 83% |
| With sodium hydroxide; cerium(III) chloride; cetyltrimethylammonim bromide; nickel cyanide In toluene at 85 - 95℃; under 1 Torr; for 7.25h; | 55% |
- 201230-82-2
carbon monoxide
- 612-14-6
phthalyl alcohol
A
- 4385-35-7
isochroman-3-one
B
- 95-47-6
o-xylene
C
- 644-36-0
o-methylphenylacetic acid
| Conditions | Yield |
|---|---|
| With hydrogen iodide; tetrakis(triphenylphosphine) palladium(0) In acetone at 90℃; under 68400 Torr; for 42h; Carbonylation; reduction; | A 88% B n/a C 9% |
| With hydrogen iodide; tetrakis(triphenylphosphine) palladium(0) In 1,4-dioxane at 120℃; under 68400 Torr; for 42h; Carbonylation; reduction; | A 13% B n/a C 52% |
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Specification
The Benzeneacetic acid,2-methyl-, with the CAS registry number 644-36-0, is also known as o-Methylphenylacetic acid. Its EINECS number is 211-416-9. This chemical's molecular formula is C9H10O2 and formula weight is 150.17. What's more, its IUPAC name is 2-(2-methylphenyl)acetic acid. Its systematic name is o-Tolylacetic acid.
Physical properties of Benzeneacetic acid,2-methyl- are: (1)ACD/LogP: 1.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.74; (4)ACD/LogD (pH 7.4): -1.05; (5)ACD/BCF (pH 5.5): 1.1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 16.71; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.546; (14)Molar Refractivity: 42.19 cm3; (15)Molar Volume: 133.1 cm3; (16)Surface Tension: 44.1 dyne/cm; (17)Density: 1.127 g/cm3; (18)Flash Point: 176.5 °C; (19)Enthalpy of Vaporization: 54.71 kJ/mol; (20)Boiling Point: 279.3 °C at 760 mmHg; (21)Vapour Pressure: 0.00194 mmHg at 25°C.
Preparation: this chemical can be prepared by 1-dibromomethyl-2-methyl-benzene, carbon monoxide at the ambient temperature. This reaction will need reagent aq. 5 M KOH, Co2(CO)8, benzyltriethylammonium chloride and solvent benzene with the reaction time of 12 hours. The yield is about 67%.
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Uses of Benzeneacetic acid,2-methyl-: it can be used to produce α-(o-tolyl)-p-methoxyacetophenone. It will need reagent polyphosphoric acid. The yield is about 78%.
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When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Besides you should also wear suitable gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC=CC=C1CC(=O)O
(2)InChI: InChI=1S/C9H10O2/c1-7-4-2-3-5-8(7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
(3)InChIKey: RZWGTXHSYZGXKF-UHFFFAOYSA-N