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137460-58-3

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Basic Information
CAS No.: 137460-58-3
Name: 7-hexoxy-3-phenoxy-chromen-4-one
Article Data: 1
Molecular Structure:
Molecular Structure of 137460-58-3 (7-hexoxy-3-phenoxy-chromen-4-one)
Formula: C21H22O4
Molecular Weight: 338.40
Synonyms: 7-hexoxy-3-phenoxy-chromen-4-one;7-(Hexyloxy)-3-phenoxy-4H-1-benzopyran-4-one;
Density: 1.162 g/cm3
Boiling Point: 462.7 °C at 760 mmHg
Flash Point: 201.9 °C
PSA: 48.67000
LogP: 5.54440
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  • 4H-1-Benzopyran-4-one, 7-(hexyloxy)-3-phenoxy-

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    4H-1-Benzopyran-4-one, 7-(hexyloxy)-3-phenoxy-

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Specification

The 4H-1-Benzopyran-4-one, 7-(hexyloxy)-3-phenoxy-, with the CAS registry number 137460-58-3, is also known as 7-Hexoxy-3-phenoxy-chromen-4-one. This chemical's molecular formula is C21H22O4 and molecular weight is 338.40. What's more, its systematic name is 7-(Hexyloxy)-3-phenoxy-4H-chromen-4-one and its classification code is Drug / Therapeutic Agent.

Physical properties of 4H-1-Benzopyran-4-one, 7-(hexyloxy)-3-phenoxy- are: (1)ACD/LogP: 6.48; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.47; (4)ACD/LogD (pH 7.4): 6.47; (5)ACD/BCF (pH 5.5): 49072.84; (6)ACD/BCF (pH 7.4): 49072.84; (7)ACD/KOC (pH 5.5): 79302.39; (8)ACD/KOC (pH 7.4): 79302.39; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.572; (14)Molar Refractivity: 95.9 cm3; (15)Molar Volume: 291.1 cm3; (16)Polarizability: 38.01×10-24 cm3; (17)Surface Tension: 45.2 dyne/cm; (18)Density: 1.162 g/cm3; (19)Flash Point: 201.9 °C; (20)Enthalpy of Vaporization: 72.38 kJ/mol; (21)Boiling Point: 462.7 °C at 760 mmHg; (22)Vapour Pressure: 9.67E-09 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-iodo-hexane and 7-hydroxy-3-phenoxy-chromen-4-one. This reaction will need reagent potassium carbonate and solvent acetone with the reaction time of 1 hour. The yield is about 89.8%.

4H-1-Benzopyran-4-one, 7-(hexyloxy)-3-phenoxy- can be prepared by 1-iodo-hexane and 7-hydroxy-3-phenoxy-chromen-4-one

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCOC1=CC2=C(C=C1)C(=O)C(=CO2)OC3=CC=CC=C3
(2)InChI: InChI=1S/C21H22O4/c1-2-3-4-8-13-23-17-11-12-18-19(14-17)24-15-20(21(18)22)25-16-9-6-5-7-10-16/h5-7,9-12,14-15H,2-4,8,13H2,1H3
(3)InChIKey: VKVHGBWCULITLM-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal > 200 mg/kg (200 mg/kg)   Pharmaceutical Chemistry Journal Vol. 25, Pg. 470, 1991.