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| CAS No.: | 621-51-2 |
|---|---|
| Name: | 3-ETHOXYBENZOIC ACID |
| Molecular Structure: | |
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| Formula: | C9H10O3 |
| Molecular Weight: | 166.177 |
| Synonyms: | Benzoicacid, m-ethoxy- (6CI,8CI);3-Ethoxybenzoic acid;m-Ethoxybenzoic acid; |
| EINECS: | 210-690-7 |
| Density: | 1.166 g/cm3 |
| Melting Point: | 136-140 °C(lit. ) |
| Boiling Point: | 305.7 °C at 760 mmHg |
| Flash Point: | 124.1 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 46.53000 |
| LogP: | 1.78350 |
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Specification
The Benzoic acid, 3-ethoxy-, with the CAS registry number of 621-51-2, is also known as AKOS BBB/284 and m-Ethoxybenzoic acid. It belongs to the product categories of Acids and Derivatives; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; C9; Carbonyl Compounds; Carboxylic Acids. Its EINECS registry number is 210-690-7. This chemical's molecular formula is C9H10O3 and molecular weight is 166.17. What's more, its IUPAC name is 3-Ethoxybenzoic acid. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should avoid contact with oxidant.
Physical properties about Benzoic acid, 3-ethoxy- are: (1)ACD/LogP: 2.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.14; (4)ACD/LogD (pH 7.4): -0.37; (5)ACD/BCF (pH 5.5): 2; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 22.78; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.537; (14)Molar Refractivity: 44.49 cm3; (15)Molar Volume: 142.4 cm3; (16)Polarizability: 17.63×10-24 cm3; (17)Surface Tension: 43.4 dyne/cm; (18)Density: 1.166 g/cm3; (19)Flash Point: 124.1 °C; (20)Enthalpy of Vaporization: 57.66 kJ/mol; (21)Boiling Point: 305.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000354 mmHg at 25 °C; (23)Melting Point: 136-140 °C(lit. ).
Preparation: this chemical is prepared by 3-Ethoxy-benzoic acid ethyl ester at heating. The reaction needs reagent aq. 0.1 N NaOH. The reaction time is 1 hour. The yield is about 90 %.
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When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical may cause inflammation to the skin or other mucous membranes. During using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c1cc(OCC)ccc1
(2) InChI: InChI=1/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)
(3) InChIKey: DTFQMPQJMDEWKJ-UHFFFAOYAC