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59725-61-0

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Basic Information
CAS No.: 59725-61-0
Name: 1-OXO-2,3-DIHYDRO-1H-INDEN-4-YL BENZOATE
Article Data: 1
Molecular Structure:
Molecular Structure of 59725-61-0 (1-OXO-2,3-DIHYDRO-1H-INDEN-4-YL BENZOATE)
Formula: C16H12O3
Molecular Weight: 252.269
Synonyms: 4-Benzoyloxy-1-indanone;Benzoic acid 1-oxoindan-4-yl ester;
Density: 1.271 g/cm3
Melting Point: 78-82 °C (lit.)
Boiling Point: 469.6 °C at 760 mmHg
Flash Point: 212.1 °C
PSA: 43.37000
LogP: 3.03470
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Specification

The 1H-Inden-1-one, 4-(benzoyloxy)-2, 3-dihydro-, with the CAS registry number of 59725-61-0, is also known as 4-(Benzoyloxy)-1-indanone. It belongs to the product categories of C12 to C63; Carbonyl Compounds; Esters. This chemical's molecular formula is C16H12O3 and molecular weight is 252.26. What's more, its systematic name is called 1-Oxo-2, 3-dihydro-1H-inden-4-yl benzoate. In addition, it must be stored in airtight containers and placed in a dry, cool place.

Physical properties about 1H-Inden-1-one, 4-(benzoyloxy)-2, 3-dihydro- are: (1)ACD/LogP: 3.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.47; (4)ACD/LogD (pH 7.4): 3.47; (5)ACD/BCF (pH 5.5): 255.77; (6)ACD/BCF (pH 7.4): 255.77; (7)ACD/KOC (pH 5.5): 1841.4; (8)ACD/KOC (pH 7.4): 1841.4; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.625; (14)Molar Refractivity: 70.2 cm3; (15)Molar Volume: 198.4 cm3; (16)Surface Tension: 52.9 dyne/cm; (17)Density: 1.271 g/cm3; (18)Flash Point: 212.1 °C; (19)Enthalpy of Vaporization: 73.2 kJ/mol; (20)Boiling Point: 469.6 °C at 760 mmHg; (21)Vapour Pressure: 5.42E-09 mmHg at 25 °C.

Uses: it is used to produce other chemicals. For example, it is used to produce Benzoic acid 2, 2-dihydroxy-1, 3-dioxo-indan-4-yl ester. This reaction needs reagents DMSO and NBS. The reaction time is 7 hours with reaction temperature of 60-80 °C. The yield is about 61 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(Oc1cccc2c1CCC2=O)c3ccccc3
(2) InChI: InChI=1/C16H12O3/c17-14-10-9-13-12(14)7-4-8-15(13)19-16(18)11-5-2-1-3-6-11/h1-8H,9-10H2
(3) InChIKey: VZMQQMAQHFBMGN-UHFFFAOYAH