2-Phenylacetophenone

The Deoxybenzoin with CAS registry number of 451-40-1 is also known as 2-Phenylacetophenone. The systematic name is 1,2-diphenylethanone. It belongs to product categories of Pharmaceutical Intermediates; Aromatic Ketones (substituted). Its EINECS registry number is 207-193-2. In addition, the formula is C₁₄H₁₂O and the molecular weight is 196.24. During using it, do not breathe dust and avoid contact with skin and eyes. Besides, it is a slightly soluble in water and should be sealed in cool and dry place away from oxidizing agents at the temperature of 2-8 °C.

Physical properties about Deoxybenzoin are: (1)ACD/LogP: 3.18; (2)ACD/LogD (pH 5.5): 3.18; (3)ACD/LogD (pH 7.4): 3.18; (4)ACD/BCF (pH 5.5): 153.48; (5)ACD/BCF (pH 7.4): 153.48; (6)ACD/KOC (pH 5.5): 1277.58; (7)ACD/KOC (pH 7.4): 1277.58; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 3; (10)Index of Refraction: 1.583; (11)Molar Refractivity: 60.76 cm³; (12)Molar Volume: 181.6 cm³; (13)Surface Tension: 42.7 dyne/cm; (14)Density: 1.08 g/cm³; (15)Flash Point: 137 °C; (16)Enthalpy of Vaporization: 56.23 kJ/mol; (17)Boiling Point: 320.7 °C at 760 mmHg; (18)Vapour Pressure: 0.000313 mmHg at 25 °C.

Preparation of Deoxybenzoin. Firstly, mixing benzeneacetic acid with phosphorus trichloride to generate phenylacetyl chloride. Then the reaction mixture reacts with benzene in the presence of anhydrous aluminum chloride. At last, collecting fraction at 160 °C to obtain product.

Uses of Deoxybenzoin: it is used to produce 1,2-diphenyl-ethane. The reaction occurs with reagent LiAlH₄/P₂I₄ and solvent benzene with other condition of heating for 6 hours. The yield is about 62%.

You can still convert the following datas into molecular structure:
1. SMILES: O=C(c1ccccc1)Cc2ccccc2
2. InChI: InChI=1/C14H12O/c15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2
3. InChIKey: OTKCEEWUXHVZQI-UHFFFAOYAG

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	320mg/kg (320mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03836,