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| CAS No.: | 603-79-2 |
|---|---|
| Name: | 2,3-Dimethylbenzoic acid |
| Molecular Structure: | |
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| Formula: | C9H10O2 |
| Molecular Weight: | 150.177 |
| Synonyms: | 2,3-Dimethylbenzoicacid;Hemellitic acid;NSC 407533; |
| EINECS: | 210-058-0 |
| Density: | 1.116 g/cm3 |
| Melting Point: | 144-146 °C(lit.) |
| Boiling Point: | 281.5 °C at 760 mmHg |
| Flash Point: | 129.6 °C |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39-22 |
| PSA: | 37.30000 |
| LogP: | 2.00160 |
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Specification
The IUPAC name of this chemical is 2,3-dimethylbenzoic acid. With the CAS registry number 603-79-2, it is also named as Hemellitic acid. The product's categories are Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Carboxylic Acids; Phenyls & Phenyl-Het; Benzoic acid; Miscellaneous. It is white to light yellow crystal powder which is sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.33; (4)ACD/LogD (pH 7.4): -0.14; (5)ACD/BCF (pH 5.5): 2.64; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 26.33; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1 ; (12)Index of Refraction: 1.549; (13)Molar Refractivity: 42.83 cm3; (14)Molar Volume: 134.5 cm3; (15)Polarizability: 16.98×10-24 cm3; (16)Surface Tension: 43.1 dyne/cm; (17)Enthalpy of Vaporization: 54.95 kJ/mol; (18)Vapour Pressure: 0.00169 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 150.06808; (21)MonoIsotopic Mass: 150.06808; (22)Topological Polar Surface Area: 37.3; (23)Heavy Atom Count: 11; (24)Complexity: 154.
Preparation of 2,3-Dimethylbenzoic acid: It can be obtained by 2,3-dimethyl-benzonitrile. This reaction needs reagent sodium hydroxide, potassium hydroxide and water at temperature of 200 °C.
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Uses of 2,3-Dimethylbenzoic acid: It can be used as organic synthesis intermediate. For example: it reacts with methanol to get 2,3-dimethyl-benzoic acid methyl ester. This reaction needs reagent H2SO4 by heating. The reaction time is 24 hours. The yield is 97 %.
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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, so people should not breathe dust. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)c1cccc(c1C)C
2. InChI:InChI=1/C9H10O2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H,10,11)
3. InChIKey:RIZUCYSQUWMQLX-UHFFFAOYAN
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 1gm/kg (1000mg/kg) | BEHAVIORAL: REGIDITY BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) | Journal of Medicinal Chemistry. Vol. 11, Pg. 1020, 1968. |