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| CAS No.: | 610-72-0 |
|---|---|
| Name: | 2,5-Dimethylbenzoic acid |
| Article Data: | 71 |
| Molecular Structure: | |
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| Formula: | C9H10O2 |
| Molecular Weight: | 150.177 |
| Synonyms: | 2,5-Dimethylbenzoicacid;2-Carboxy-1,4-dimethylbenzene;Isoxylic acid; |
| EINECS: | 210-235-2 |
| Density: | 1.116 g/cm3 |
| Melting Point: | 131-135 ºC |
| Boiling Point: | 274.2 °C at 760 mmHg |
| Flash Point: | 126.7 °C |
| Solubility: | 0.18g/L(25 oC) |
| Appearance: | white to off-white crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 37.30000 |
| LogP: | 2.00160 |
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Specification
The IUPAC name of this chemical is 2,5-dimethylbenzoic acid. With the CAS registry number 610-72-0, it is also named as Benzoic acid, 2,5-dimethyl-. The product's categories are Carboxylicacid; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts. It is white to off-white crystalline 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): 1.3; (4)ACD/LogD (pH 7.4): -0.14; (5)ACD/BCF (pH 5.5): 2.5; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 24.9; (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: 54.15 kJ/mol; (18)Vapour Pressure: 0.00266 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 2,5-Dimethylbenzoic Acid: It can be obtained by 1-(2,5-dimethyl-phenyl)-ethanone. This reaction needs reagent diluted nitric acid.
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Uses of 2,5-Dimethylbenzoic Acid: It is used in organic synthesis. For example: it reacts with 1-bromo-2-methoxy-benzene to get 3-bromo-4-methoxy-2',5'-dimethylbenzophenone. This reaction needs reagent imidazole and trifluoroacetic anhydride and solvent trifluoroacetic acid by heating. The reaction time is 18 hours. The yield is 58.5 %.
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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, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)c1cc(ccc1C)C
2. InChI:InChI=1/C9H10O2/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)
3. InChIKey:XZRHNAFEYMSXRG-UHFFFAOYAD