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58158-45-5

Basic Information
CAS No.: 58158-45-5
Name: 1-(4-CHLORO-PHENYL)-2-PYRIDIN-4-YL-ETHANONE
Article Data: 6
Molecular Structure:
Molecular Structure of 58158-45-5 (1-(4-CHLORO-PHENYL)-2-PYRIDIN-4-YL-ETHANONE)
Formula: C13H10ClNO
Molecular Weight: 231.681
Synonyms: Acetophenone,4'-chloro-2-(4-pyridyl)- (5CI);1-(4-Chlorophenyl)-2-(4-pyridyl)ethanone;1-(4-Chlorophenyl)-2-(pyridin-4-yl)ethanone;
Density: 1.24 g/cm3
Boiling Point: 395.229 °C at 760 mmHg
Flash Point: 192.828 °C
PSA: 29.96000
LogP: 3.16040
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Specification

The Ethanone,1-(4-chlorophenyl)-2-(4-pyridinyl)-, with the CAS registry number 4593-17-3, is also known as Acetophenone,4'-chloro-2-(4-pyridyl)- (5CI). This chemical's molecular formula is C13H10ClNO and molecular weight is 231.68. What's more, its systematic name is 1-(4-Chlorophenyl)-2-(pyridin-4-yl)ethanone.

Physical properties about Ethanone,1-(4-chlorophenyl)-2-(4-pyridinyl)-: (1)ACD/LogP: 2.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 26; (6)ACD/BCF (pH 7.4): 37; (7)ACD/KOC (pH 5.5): 323; (8)ACD/KOC (pH 7.4): 462; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 29.96 Å2; (13) Index of Refraction: 1.598; (14)Molar Refractivity: 63.755 cm3; (15) Molar Volume: 186.84 cm3; (16)Surface Tension: 49.114 dyne/cm; (17)Density: 1.24 g/cm3; (18)Flash Point: 192.828 °C; (19)Enthalpy of Vaporization: 64.536 kJ/mol; (20)Boiling Point: 395.229 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(c1ccc(Cl)cc1)Cc2ccncc2
(2) InChI: InChI=1/C13H10ClNO/c14-12-3-1-11(2-4-12)13(16)9-10-5-7-15-8-6-10/h1-8H,9H2
(3) InChIKey: ACXBUZADCUPLKE-UHFFFAOYAH