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| CAS No.: | 118-90-1 |
|---|---|
| Name: | o-Toluic acid |
| Article Data: | 445 |
| Molecular Structure: | |
|
|
|
| Formula: | C8H8O2 |
| Molecular Weight: | 136.15 |
| Synonyms: | o-Toluate;2-Methylbenzoic acid;o-Methylbenzoic acid;o-Methylbenzoate;2-methylbenzoate;Orthotoluic acid;Benzoic acid, 2-methyl-;Toluic acid;2-Methylbenzoic acid;o-Toluic acid; |
| EINECS: | 204-284-9 |
| Density: | 1.151 g/cm3 |
| Melting Point: | 103-105 ºC |
| Boiling Point: | 260.9 ºC at 760 mmHg |
| Flash Point: | 118.8 ºC |
| Solubility: | <0.1 g/100 mL at 19 ºC in water |
| Appearance: | Pale yellow crystals or off-white flaky solid. |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 22-36/37/38 |
| Safety: | 26-36-22 |
| PSA: | 37.30000 |
| LogP: | 1.69320 |
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- 174473-23-5
2-methylbenzyltri-n-butylstannane
- 118-90-1
ortho-methylbenzoic acid
| Conditions | Yield |
|---|---|
| With C2H2Cl2F3O2V; oxygen In tert-butyl alcohol at 50℃; for 72h; | 100% |
| With VO(CH2CF3)Cl2; oxygen In tert-butyl alcohol at 50℃; for 72h; | 100% |
| Conditions | Yield |
|---|---|
| With phosphate buffer at 30℃; for 120h; rhodococcus rhodocrous AJ270, pH 7.0; | 99% |
| With potassium phosphate buffer at 30℃; for 120h; Rhodococcus sp. AJ270 cells; | 98.9% |
| With benzene-1,2-dicarboxylic acid for 0.833333h; microwave-irradiation; | 91% |
| Conditions | Yield |
|---|---|
| With 2-mesityl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-ium tetrafluoroborate; 1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidine In acetonitrile at 20℃; | 99% |
| With sodium chlorite; dimethyl sulfoxide In water; acetonitrile at 10℃; for 1.2h; | 98.6% |
| With oxygen; copper(II) acetate monohydrate; cobalt(II) diacetate tetrahydrate In water at 70℃; under 760.051 Torr; for 12h; | 96% |
| Conditions | Yield |
|---|---|
| With iodine; aluminium In acetonitrile at 80℃; for 18h; | 99% |
| With methanesulfonic acid; 1-methylimidazolium hydrobromide at 120℃; for 2h; | 92% |
| With AlBrCl3(1-)*C5H5N*H(1+) at 140℃; for 3h; | 91% |
| Conditions | Yield |
|---|---|
| With oxygen; sodium carbonate In water at 100℃; under 52505.3 Torr; for 0.533333h; Flow reactor; Green chemistry; | 98% |
| With picoline; tert.-butylhydroperoxide; chlorophyllin coppered trisodium salt In water at 80℃; for 15h; chemoselective reaction; | 97% |
| With dichloro(1,5-cyclooctadiene)ruthenium(II); C30H30N3P2(1+)*Cl(1-); potassium hydroxide In toluene at 120℃; for 24h; Inert atmosphere; Schlenk technique; | 96% |
| Conditions | Yield |
|---|---|
| With oxygen; tetra-N-butylammonium tribromide In ethyl acetate at 20℃; for 48h; Catalytic behavior; Irradiation; | 97% |
| With tert.-butylhydroperoxide; water at 20℃; for 12h; Inert atmosphere; | 90% |
| With tert.-butylhydroperoxide; chromium-pillared montmorillonite In 2,2,4-trimethylpentane; dichloromethane for 48h; Ambient temperature; | 87% |
- 16537-18-1
o-toluic acid t-butyl ester
- 118-90-1
ortho-methylbenzoic acid
| Conditions | Yield |
|---|---|
| With potassium hydroxide In tetrahydrofuran at 20℃; for 30h; | 97% |
| With sodium hydride In N,N-dimethyl-formamide at 20℃; for 6h; | 74% |
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2-methyl-benzoic acid benzyl ester
- 108-88-3
toluene
A
- 118-90-1
ortho-methylbenzoic acid
B
- 620-83-7
1-methyl-4-(phenylmethyl)benzene
C
- 713-36-0
2-benzyltoluene
| Conditions | Yield |
|---|---|
| With boron trifluoride diethyl etherate; water at 80℃; for 2h; regioselective reaction; | A 97% B n/a C n/a |
| Conditions | Yield |
|---|---|
| With tetrabutylammomium bromide; dicobalt octacarbonyl In sodium hydroxide; benzene at 65℃; for 1.5h; Irradiation; | 96% |
| With sodium hydroxide; tetrabutylammomium bromide; dicobalt octacarbonyl In water; benzene at 65℃; under 760 Torr; for 2.25h; Irradiation; | 96% |
| With sodium hydroxide; tetra-(n-butyl)ammonium iodide; bis(benzonitrile)palladium(II) dichloride; triphenylphosphine In xylene at 90℃; for 4h; Carbonylation; | 18% |
| Conditions | Yield |
|---|---|
| With potassium hydroxide; amphiphilic resin-supported phosphine-palladium; water at 25℃; under 760 Torr; for 12h; Product distribution; Further Variations:; Reagents; hydroxycarbonylation; | 96% |
| With water; palladium diacetate; potassium carbonate at 20℃; under 760.051 Torr; for 12h; | 89% |
| With water; potassium carbonate In acetonitrile at 100℃; under 3750.38 Torr; for 0.0161111h; | 86% |
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Chemistry
Molecular Structure of o-Toluic acid (CAS NO.118-90-1):
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IUPAC Name: 2-Methylbenzoic acid
Molecular Formula: C8H8O2
Molecular Weight: 136.15
EINECS: 204-284-9
Melting Point: 103 °C
Index of Refraction: 1.556
Molar Refractivity: 38 cm3
Molar Volume: 118.2 cm3
Surface Tension: 45.4 dyne/cm
Density: 1.151 g/cm3
Flash Point: 118.8 °C
Enthalpy of Vaporization: 52.68 kJ/mol
Boiling Point: 260.9 °C at 760 mmHg
Vapour Pressure: 0.00603 mmHg at 25 °C
Water Solubility: <0.1 g/100 mL at 19 °C
Appearance: Pale yellow crystals or off-white flaky solid.
Product Categories: Organic acids
Classification Code: Drug / Therapeutic Agent
Canonical SMILES: CC1=CC=CC=C1C(=O)O
InChI: InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)
InChIKey: ZWLPBLYKEWSWPD-UHFFFAOYSA-N
Stability: Stable. Combustible. Incompatible with strong oxidizing agents, strong bases.
History
o-Toluic acid was first noticed by Sir William Ramsay, credited discoverer of the noble gases and winner of the 1904 Nobel Prize in Chemistry.
Uses
o-Toluic acid (CAS NO.118-90-1) can be used for spices, m-cresol, pesticides fungicides phosphorylaminopropyl, vinyl chloride polymerization initiator MBPO, color film reagent organic synthesis intermediates.
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 422mg/kg (422mg/kg) | BEHAVIORAL: REGIDITY BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) | Journal of Medicinal Chemistry. Vol. 11, Pg. 1020, 1968. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Safety Information of o-Toluic acid (CAS NO.118-90-1):
Hazard Codes: 
Xn,
Xi
Risk Statements: 36/37/38-22
R36/37/38:Irritating to eyes, respiratory system and skin.
R22:Harmful if swallowed.
Safety Statements: 26-36-22
S22:Do not breathe dust.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
WGK Germany: 3
RTECS: XU1400000
Poison by ingestion. When heated to decomposition it emits acrid smoke and irritating fumes.
Specification
o-Toluic acid (CAS NO.118-90-1), its Synonyms are 2-Methylbenzoic acid ; Orthotoluic acid ; Toluic acid ; o-Methylbenzoic acid ; o-Toluylic acid ; Benzoic acid, 2-methyl- .