3-HYDROXYBENZOPHENONE

The 3-Hydroxybenzophenone with the CAS number 13020-57-0 is also called Methanone,(3-hydroxyphenyl)phenyl-. The systematic name is (3-hydroxyphenyl)(phenyl)methanone. Its molecular formula is C₁₃H₁₀O₂. The EINECS registry number is 235-879-1. This chemical belongs to the following product categories: (1)Aromatic Benzophenones & Derivatives (substituted); (2)Linkers for Solid Phase Synthesis; (3)Benzophenone; (4)Organic Photoinitiators; (5)Polymerization Initiators.

The properties of the 3-Hydroxybenzophenone are: (1)ACD/LogP: 2.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.74; (4)ACD/LogD (pH 7.4): 2.74; (5)ACD/BCF (pH 5.5): 71.63; (6)ACD/BCF (pH 7.4): 70.46; (7)ACD/KOC (pH 5.5): 740.4; (8)ACD/KOC (pH 7.4): 728.35; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.615; (14)Molar Refractivity: 57.92 cm³; (15)Molar Volume: 165.9 cm³; (16)Polarizability: 22.96×10^-24cm³; (17)Surface Tension: 50.2 dyne/cm; (18)Enthalpy of Vaporization: 64.53 kJ/mol; (19)Vapour Pressure: 4.1×10^-6 mmHg at 25°C.

Preparation: This chemical can be prepared by 5-benzoyl-2-cyclohexenone. This reaction needs reagent CuBr₂, LiBr and solvent acetonitrile at heating condition. The reaction time is 1.0 hour. The yield is 75%.

Uses: This chemical can react with bromoacetic acid ethyl ester to prepare (3-benzoyl-phenoxy)-acetic acid ethyl ester. This reaction needs reagent potassium carbonate and solvent dimethylformamide at temperature of 80 °C. The reaction time is 4.0 hours. The yield is 90%.

 

While using this chemical, you should be very cautious. This chemical is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing, gloves and eye/face protection. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1cc(O)ccc1)c2ccccc2
(2)InChI: InChI=1/C13H10O2/c14-12-8-4-7-11(9-12)13(15)10-5-2-1-3-6-10/h1-9,14H
(3)InChIKey: SHULEACXTONYPS-UHFFFAOYAX