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Name |
(2E)-3-(3,4-Dihydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)-2-propen-1-one |
EINECS | N/A |
CAS No. | 94344-54-4 | Density | 1.369 g/cm3 |
PSA | 86.99000 | LogP | 2.70810 |
Solubility | N/A | Melting Point |
N/A |
Formula | C16H14O5 | Boiling Point | 581.673 °C at 760 mmHg |
Molecular Weight | 286.284 | Flash Point | 221.031 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
2-Propen-1-one,3-(3,4-dihydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)-, (E)-;Sappanchalcone; |
Article Data | 2 |
The 2-Propen-1-one,3-(3,4-dihydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)-, (2E)-, with the CAS registry number 94344-54-4, is also known as (2E)-3-(3,4-Dihydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)-2-propen-1-one. This chemical's molecular formula is C16H14O5 and molecular weight is 286.28. What's more, its IUPAC name is called (E)-3-(3,4-Dihydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)prop-2-en-1-one.
Physical properties about this chemical are: (1)ACD/LogP: 2.606; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.60; (4)ACD/LogD (pH 7.4): 2.34; (5)ACD/BCF (pH 5.5): 55.71; (6)ACD/BCF (pH 7.4): 30.77; (7)ACD/KOC (pH 5.5): 616.76; (8)ACD/KOC (pH 7.4): 340.60; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 86.99 Å2; (13)Index of Refraction: 1.684; (14)Molar Refractivity: 79.432 cm3; (15)Molar Volume: 209.116 cm3; (16)Polarizability: 31.489×10-24cm3; (17)Surface Tension: 64.522 dyne/cm; (18)Density: 1.369 g/cm3; (19)Flash Point: 221.031 °C; (20)Enthalpy of Vaporization: 90.201 kJ/mol; (21)Boiling Point: 581.673 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(c1ccc(O)cc1OC)\C=C\c2cc(O)c(O)cc2
(2) InChI: InChI=1S/C16H14O5/c1-21-16-9-11(17)4-5-12(16)13(18)6-2-10-3-7-14(19)15(20)8-10/h2-9,17,19-20H,1H3/b6-2+
(3) InChIKey: JVGNTXGHBHMJDO-QHHAFSJGSA-N