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Cas Database |
| Name |
2,6-Dimethylbenzoic acid |
EINECS | 211-177-0 |
| CAS No. | 632-46-2 | Density | 1.116 g/cm3 |
| PSA | 37.30000 | LogP | 2.00160 |
| Solubility | N/A | Melting Point |
114-116 °C(lit.) |
| Formula | C9H10O2 | Boiling Point | 272.765 °C at 760 mmHg |
| Molecular Weight | 150.177 | Flash Point | 126.126 °C |
| Transport Information | N/A | Appearance | white to pale cream crystalline powder |
| Safety | 26-36-24/25 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
Benzoic acid, 2,6-dimethyl-; |
Article Data | 48 |
2,6-Dimethylbenzoic acid Synthetic route
| Conditions | Yield |
|---|---|
| at 140℃; for 4h; | A 96% B n/a |
| Conditions | Yield |
|---|---|
| Stage #1: 2-Bromo-m-xylene With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 1h; Inert atmosphere; Stage #2: carbon dioxide In tetrahydrofuran; hexane at -78 - 20℃; | 93.2% |
| Stage #1: 2-Bromo-m-xylene With ethyl bromide; magnesium In diethyl ether Grignard reaction; Inert atmosphere; Reflux; Stage #2: carbon dioxide In diethyl ether at 20℃; Grignard reaction; Inert atmosphere; | 54% |
| (i) Mg, (ii) /BRN= 1900390/; Multistep reaction; | |
| (i) Mg, EtBr, Et2O, (ii) /BRN= 1900390/; Multistep reaction; |
| Conditions | Yield |
|---|---|
| With chloro[1,3-bis(2,6-di-i-propylphenyl)imidazol-2-ylidene]copper(I); potassium methanolate In tetrahydrofuran at 70℃; for 24h; Schlenk technique; Sealed tube; | 88% |
- 15226-74-1, 61091-28-9, 61117-58-6
dicobalt octacarbonyl
- 86364-02-5
2,6-dimethylphenyl trifluoromethanesulphonate
- 632-46-2
2,6-dimethylbenzoic acid
| Conditions | Yield |
|---|---|
| With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium acetate In 1,4-dioxane; water at 50℃; for 12h; Schlenk technique; Inert atmosphere; chemoselective reaction; | 82% |
- 1609401-42-4
2,6-dimethyl-N-(quinolin-8-yl)benzamide
- 632-46-2
2,6-dimethylbenzoic acid
| Conditions | Yield |
|---|---|
| With sulfuric acid; water at 120℃; for 24h; | 80% |
- 15226-74-1, 61091-28-9, 61117-58-6
dicobalt octacarbonyl
- 632-46-2
2,6-dimethylbenzoic acid
| Conditions | Yield |
|---|---|
| With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium acetate In 1,4-dioxane; water at 50℃; for 12h; Schlenk technique; Inert atmosphere; chemoselective reaction; | 79% |
| Conditions | Yield |
|---|---|
| With dipotassium hydrogenphosphate; silver carbonate; p-benzoquinone; palladium diacetate In tert-butyl alcohol at 100℃; for 3h; | 75% |
| Conditions | Yield |
|---|---|
| Stage #1: carbon dioxide With bis(1,5-cyclooctadiene)nickel (0); 1,3-bis-(2,6-diisopropylphenyl)-imidazol-2-ylidene In 1,3,5-trimethyl-benzene at 20℃; under 760.051 Torr; for 0.166667h; Schlenk technique; Stage #2: C10H14Si In 1,3,5-trimethyl-benzene at 160℃; for 20h; Schlenk technique; | 58% |
| Conditions | Yield |
|---|---|
| With silver carbonate; p-benzoquinone; palladium diacetate In tert-butyl alcohol at 100℃; for 3h; | 50% |
- 13061-96-6
dihydroxy-methyl-borane
- 16463-31-3
2-methylbenzoic acid potassium salt
- 632-46-2
2,6-dimethylbenzoic acid
| Conditions | Yield |
|---|---|
| With silver carbonate; p-benzoquinone; palladium diacetate In tert-butyl alcohol at 100℃; for 3h; | 48% |
2,6-Dimethylbenzoic acid Chemical Properties
Molecular Structure of 2,6-Dimethylbenzoic acid (CAS NO.632-46-2):
.gif)
IUPAC Name: 2,6-dimethylbenzoic acid
Empirical Formula: C9H10O2
Molecular Weight: 150.1745
H bond acceptors: 2
H bond donors: 1
Freely Rotating Bonds: 1
Polar Surface Area: 37.3Å2
Index of Refraction: 1.55
Molar Refractivity: 42.833 cm3
Molar Volume: 134.513 cm3
Surface Tension: 43.118 dyne/cm
Density: 1.116 g/cm3
Flash Point: 126.126 °C
Enthalpy of Vaporization: 53.987 kJ/mol
Boiling Point: 272.765 °C at 760 mmHg
Vapour Pressure: 0.003 mmHg at 25°C
Melting point: 114-116 °C(lit.)
InChI
InChI=1/C9H10O2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
Smiles
c1(c(cccc1C)C)C(O)=O
EINECS: 211-177-0
Product Categories: Carboxylicacid; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzoic acid; Benzoic acid Series
2,6-Dimethylbenzoic acid Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 178mg/kg (178mg/kg) | BEHAVIORAL: REGIDITY BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) | Journal of Medicinal Chemistry. Vol. 11, Pg. 1020, 1968. |
2,6-Dimethylbenzoic acid Safety Profile
2,6-Dimethylbenzoic acid is irritating to eyes, respiratory system and skin.In case of contact with eyes, rinse immediately with plenty of WATER and seek medical advice.Wearing suitable protective clothing and avoiding contact with skin and eyes.
Hazard Codes: 
Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36-24/25
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
S24/25:Avoid contact with skin and eyes.
WGK Germany: 3
RTECS: DG8734010
HS Code: 29163900
2,6-Dimethylbenzoic acid Specification
2,6-Dimethylbenzoic acid , with CAS number of 632-46-2, can be called 2,6-Dimethylbenzoicacid ; benzoic acid, 2,6-dimethyl- . It is a white to pale cream crystalline powder. 2,6-Dimethylbenzoic acid (CAS NO.632-46-2) is mainly used as organic reagents and pharmaceutical intermediates.
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