CAS No.66067-44-5,3-Acetylbenzophenone Suppliers

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Basic Information

Molecular Structure:
CAS No.:	66067-44-5
Name:	3-Acetylbenzophenone
Article Data:	19

Formula:	C₁₅H₁₂O₂
Molecular Weight:	224.259
Synonyms:	1-(3-Benzoylphenyl)ethanone;3-Acetylbenzophenone;3-Benzoylacetophenone;m-Benzoylacetophenone;
Density:	1.126g/cm³
Boiling Point:	385.7 °C at 760 mmHg
Flash Point:	144.6 °C
PSA:	34.14000
LogP:	3.12020

Raw Materials

6304-89-8

14452-30-3

98-88-4

98-80-6

22071-15-4

Downstream Products

579-18-0

586-42-5

Total:29 Page 1 of 1 1

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Specification

The Ethanone,1-(3-benzoylphenyl)-, with CAS registry number 66067-44-5, has the systematic name of 1-[3-(phenylcarbonyl)phenyl]ethanone. Besides this, it is also called 3-Acetylbenzophenone. Its classification code is Drug / Therapeutic Agent. And the chemical formula of this chemical is C₁₅H₁₂O₂.

Physical properties of Ethanone,1-(3-benzoylphenyl)-: (1)ACD/LogP: 2.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.9; (4)ACD/LogD (pH 7.4): 2.9; (5)ACD/BCF (pH 5.5): 94.46; (6)ACD/BCF (pH 7.4): 94.46; (7)ACD/KOC (pH 5.5): 902.61; (8)ACD/KOC (pH 7.4): 902.61; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 34.14 Å²; (13)Index of Refraction: 1.578; (14)Molar Refractivity: 66.07 cm³; (15)Molar Volume: 199 cm³; (16)Polarizability: 26.19×10^-24cm³; (17)Surface Tension: 43.7 dyne/cm; (18)Density: 1.126 g/cm³; (19)Flash Point: 144.6 °C; (20)Enthalpy of Vaporization: 63.45 kJ/mol; (21)Boiling Point: 385.7 °C at 760 mmHg; (22)Vapour Pressure: 3.73E-06 mmHg at 25°C.

Preparation: this chemical can be prepared by phenylboronic acid and 3-acetoxy-benzoic acid. This reaction will need reagents di(N-succinimidyl) carbonate, tricyclohexylphosphine, Na₂CO₃ and solvents tetrahydrofuran. The reaction time is 20 hour(s) with reaction temperature of 60℃. The yield is about 42%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c2cccc(C(=O)c1ccccc1)c2)C
(2)InChI: InChI=1/C15H12O2/c1-11(16)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-10H,1H3
(3)InChIKey: PPNGALBGZJBTRY-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C15H12O2/c1-11(16)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-10H,1H3
(5)Std. InChIKey: PPNGALBGZJBTRY-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	> 2gm/kg (2000mg/kg)	BEHAVIORAL: FOOD INTAKE (ANIMAL) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES SKIN AND APPENDAGES (SKIN): HAIR: OTHER	Oyo Yakuri. Pharmacometrics. Vol. 11, Pg. 661, 1976.