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| CAS No.: | 612-19-1 |
|---|---|
| Name: | 2-Ethylbenzoic acid |
| Article Data: | 29 |
| Molecular Structure: | |
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| Formula: | C9H10O2 |
| Molecular Weight: | 150.177 |
| Synonyms: | 2-Ethyl-benzoic acid; |
| Density: | 1.114 g/cm3 |
| Melting Point: | 62-66 °C(lit.) |
| Boiling Point: | 259.713 °C at 760 mmHg |
| Flash Point: | 120.812 °C |
| 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: | 1.94720 |
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Specification
This chemical is called 2-Ethylbenzoic acid, and its CAS registry number is 612-19-1. With the molecular formula of C9H10O2, its product categories are Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; C9; Carbonyl Compounds; Carboxylic Acids. In addition, this chemical should be sealed in the cool and dry place.
Other characteristics of the 2-Ethylbenzoic acid can be summarised as followings: (1)ACD/LogP: 2.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 13; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 37.3 Å2; (12)Index of Refraction: 1.547; (13)Molar Refractivity: 42.732 cm3; (14)Molar Volume: 134.78 cm3; (15)Polarizability: 16.94×10-24cm3; (16)Surface Tension: 43.43 dyne/cm; (17)Density: 1.114 g/cm3; (18)Flash Point: 120.812 °C; (19)Enthalpy of Vaporization: 52.548 kJ/mol; (20)Boiling Point: 259.713 °C at 760 mmHg; (21)Vapour Pressure: 0.006 mmHg at 25°C.
Production method of this chemical: The 2-Ethylbenzoic acid could be obtained by the reactant of 2-ethyl-benzonitrile. This reaction needs the reagent of ethanolic KOH.
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Uses of this chemical: The 3-methyl-3H-isobenzofuran-1-one could be obtained by the reactant of sodium bromate, sodium hydrogen sulfite. This reaction needs the solvent of ethyl acetate. The yield is 53 %. This reaction should be taken for 40 hours at the temperature of 20°C.
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When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: CCc1ccccc1C(=O)O
2.InChI: InChI=1/C9H10O2/c1-2-7-5-3-4-6-8(7)9(10)11/h3-6H,2H2,1H3,(H,10,11)
3.InChIKey: CGMMPMYKMDITEA-UHFFFAOYAG