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| CAS No.: | 586-42-5 |
|---|---|
| Name: | 3-ACETYLBENZOIC ACID |
| Article Data: | 15 |
| Molecular Structure: | |
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| Formula: | C9H8O3 |
| Molecular Weight: | 164.161 |
| Synonyms: | Benzoicacid, m-acetyl- (6CI,7CI,8CI);3-(1-Oxoethyl)benzoic acid;3-Acetylbenzoicacid;3'-Carboxyacetophenone;NSC 2932;m-Acetylbenzoic acid;m-Carboxyacetophenone; |
| Density: | 1.229 g/cm3 |
| Melting Point: | 163-171 °C |
| Boiling Point: | 342.8 °C at 760 mmHg |
| Flash Point: | 175.3 °C |
| Appearance: | white to light brown crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 37/39-26-36 |
| PSA: | 54.37000 |
| LogP: | 1.58740 |
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Specification
The 3-Acetylbenzoic acid, with cas registry number 586-42-5, belongs to the following product categories: (1)Aromatic Acetophenones & Derivatives (substituted); (2)C9; (3)Carbonyl Compounds; (4)Carboxylic Acids. It has the systematic name of 3-acetylbenzoic acid. Besides this, it is also called Benzoic acid, 3-acetyl-.
Physical properties about this chemical are: (1)ACD/LogP: 1.56; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 3.58; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 43.37 Å2; (11)Index of Refraction: 1.56; (12)Molar Refractivity: 43.21 cm3; (13)Molar Volume: 133.4 cm3; (14)Polarizability: 17.13×10-24cm3; (15)Surface Tension: 49.7 dyne/cm; (16)Enthalpy of Vaporization: 61.91 kJ/mol; (17)Vapour Pressure: 2.82E-05 mmHg at 25°C.
Uses of 3-Acetylbenzoic acid: it can be used to produce 3-acetyl-benzoic acid. This reaction will need reagent KOH and solvent dimethylformamide. The reaction time is 12 hour(s) with reaction temperature of 65 - 68 ℃. The yield is about 58%.
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When you are using this chemical, please be cautious about it as the following:
The 3-Acetylbenzoic acid irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If 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)c1cccc(C(=O)C)c1
(2)InChI: InChI=1/C9H8O3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5H,1H3,(H,11,12)
(3)InChIKey: CHZPJUSFUDUEMZ-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C9H8O3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5H,1H3,(H,11,12)
(5)Std. InChIKey: CHZPJUSFUDUEMZ-UHFFFAOYSA-N