3-ACETYLBENZOIC ACID

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%.

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