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3-Acetylbenzophenone

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Name

3-Acetylbenzophenone

EINECS N/A
CAS No. 66067-44-5 Density 1.126g/cm3
PSA 34.14000 LogP 3.12020
Solubility N/A Melting Point N/A
Formula C15H12O2 Boiling Point 385.7 °C at 760 mmHg
Molecular Weight 224.259 Flash Point 144.6 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 66067-44-5 (3-Acetylbenzophenone) Hazard Symbols N/A
Synonyms

1-(3-Benzoylphenyl)ethanone;3-Acetylbenzophenone;3-Benzoylacetophenone;m-Benzoylacetophenone;

Article Data 19

3-Acetylbenzophenone 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.

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