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Basic Information
CAS No.: 52107-84-3
Name: 3'-IODO-4'-METHYLACETOPHENONE
Molecular Structure:
Molecular Structure of 52107-84-3 (3'-IODO-4'-METHYLACETOPHENONE)
Formula: C9H9IO
Molecular Weight: 260.074
Synonyms: Acetophenone,3'-iodo-4'-methyl- (6CI,7CI);3'-Iodo-4'-methylacetophenone;
Density: 1.632 g/cm3
Boiling Point: 306.516 °C at 760 mmHg
Flash Point: 139.176 °C
PSA: 17.07000
LogP: 2.80220
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Specification

The Ethanone,1-(3-iodo-4-methylphenyl)-, with the CAS registry number 37612-52-5, is also known as 3'-Iodo-4'-methylacetophenone. It belongs to the product categories of Adehydes, Acetals & Ketones; Iodine Compounds. This chemical's molecular formula is C9H9IO and molecular weight is 260.07. What's more, its systematic name is 1-(3-Iodo-5-methyl-phenyl)ethanone.

Physical properties about Ethanone,1-(3-iodo-4-methylphenyl)-: (1)ACD/LogP: 3.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.176; (4)ACD/LogD (pH 7.4): 3.176; (5)ACD/BCF (pH 5.5): 152.676; (6)ACD/BCF (pH 7.4): 152.676; (7)ACD/KOC (pH 5.5): 1272.777; (8)ACD/KOC (pH 7.4): 1272.777; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.593; (14)Molar Refractivity: 54.013 cm3; (15)Molar Volume: 159.312 cm3; (16)Surface Tension: 42.06 dyne/cm; (17)Density: 1.632 g/cm3; (18)Flash Point: 139.176 °C; (19)Enthalpy of Vaporization: 54.704 kJ/mol; (20)Boiling Point: 306.516 °C at 760 mmHg; (21)Vapour Pressure: 0.001 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Cc1cc(cc(c1)I)C(=O)C
(2) InChI: InChI=1/C9H9IO/c1-6-3-8(7(2)11)5-9(10)4-6/h3-5H,1-2H3
(3) InChIKey: HVNHVXAGAHOCBL-UHFFFAOYAW