3-BENZOYLBENZOIC ACID

The Benzoic acid, 3-benzoyl-, with the CAS registry number of 579-18-0, is also known as m-Benzoylbenzoic acid. It belongs to the product categories of Aromatic Benzophenones & Derivatives (substituted); C13 to C42+; Carbonyl Compounds; Carboxylic Acids. This chemical's molecular formula is C₁₄H₁₀O₃ and molecular weight is 226.23. What's more, its IUPAC name is 3-Benzoylbenzoic acid. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should be avoided contact with oxidant.

Physical properties about Benzoic acid, 3-benzoyl- are: (1)ACD/LogP: 3.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.391; (4)ACD/LogD (pH 7.4): 0.024; (5)ACD/BCF (pH 5.5): 2.719; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 24.435; (8)ACD/KOC (pH 7.4): 1.051; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 54.37 Å²; (13)Index of Refraction: 1.617; (14)Molar Refractivity: 62.976 cm³; (15)Molar Volume: 180.078 cm³; (16)Surface Tension: 54.391 dyne/cm; (17)Density: 1.256 g/cm³; (18)Flash Point: 227.341 °C; (19)Enthalpy of Vaporization: 72.116 kJ/mol; (20)Boiling Point: 428.913 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

Preparation: this chemical is prepared by 3-Methyl-benzophenone at heating. This reaction needs reagents Chromium trioxide, conc. H₂SO₄, Acetic acid. Meanwhile, it needs solvent H₂O. The yield is about 87 %.

Uses: it is used to produce other chemicals. For example, it is used to produce 3-Benzyl-benzoic acid. This reaction needs reagents NaOH and aq. Hydrazine. Meanwhile, it needs solvent Triethylene glycol. The reaction time is 18 hours with reaction temperature of 110-120 °C. The yield is about 80 %.

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 gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1) SMILES: c1ccc(cc1)C(=O)c2cccc(c2)C(=O)O
(2) InChI: InChI=1/C14H10O3/c15-13(10-5-2-1-3-6-10)11-7-4-8-12(9-11)14(16)17/h1-9H,(H,16,17)
(3) InChIKey: AXJXRLHTQQONQR-UHFFFAOYAG