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6545-99-9

Basic Information
CAS No.: 6545-99-9
Name: Phebalosin
Molecular Structure:
Molecular Structure of 6545-99-9 (Phebalosin)
Formula: C15H14O4
Molecular Weight: 258.274
Synonyms: Alosin;2H-1-Benzopyran-2-one,7-methoxy-8-[(2R,- 3R)-3-(1-methylethenyl)oxiranyl]-,rel-;7-methoxy-8-[(2R,3R)-3-prop-1-en-2-yloxiran-2-yl]chromen-2-one;2H-1-Benzopyran-2-one, 7-methoxy-8-(3-(1-methylethenyl)oxiranyl)-, trans-;
Density: 1.255g/cm3
Melting Point: 120.5-121.5 °C
Boiling Point: 418.8 °C at 760 mmHg
Flash Point: 187.7 °C
PSA: 51.97000
LogP: 2.81760
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Specification

The Phebalosin, with CAS registry number 6545-99-9, has the systematic name of 7-methoxy-8-[(2R,3R)-3-(prop-1-en-2-yl)oxiran-2-yl]-2H-chromen-2-one. Besides this, it is also called 2H-1-Benzopyran-2-one, 7-methoxy-8-(3-(1-methylethenyl)oxiranyl)-, trans-. This chemical is prenylated coumarin from the stem bark of Micromelum minutum (Rutaceae). And the chemical formula of this chemical is C15H14O4.

Physical properties of Phebalosin: (1)ACD/LogP: 2.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.12; (4)ACD/LogD (pH 7.4): 2.12; (5)ACD/BCF (pH 5.5): 24.15; (6)ACD/BCF (pH 7.4): 24.15; (7)ACD/KOC (pH 5.5): 340.01; (8)ACD/KOC (pH 7.4): 340.01; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 48.06 Å2; (13)Index of Refraction: 1.584; (14)Molar Refractivity: 68.84 cm3; (15)Molar Volume: 205.6 cm3; (16)Polarizability: 27.29×10-24cm3; (17)Surface Tension: 45.7 dyne/cm; (18)Density: 1.255 g/cm3; (19)Flash Point: 187.7 °C; (20)Enthalpy of Vaporization: 67.25 kJ/mol; (21)Boiling Point: 418.8 °C at 760 mmHg; (22)Vapour Pressure: 3.18E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C\1Oc2c(c(OC)ccc2/C=C/1)[C@H]3O[C@@H]3\C(=C)C
(2)InChI: InChI=1/C15H14O4/c1-8(2)13-15(19-13)12-10(17-3)6-4-9-5-7-11(16)18-14(9)12/h4-7,13,15H,1H2,2-3H3/t13-,15-/m1/s1
(3)InChIKey: YTDNHMHONBWCBV-UKRRQHHQBX
(4)Std. InChI: InChI=1S/C15H14O4/c1-8(2)13-15(19-13)12-10(17-3)6-4-9-5-7-11(16)18-14(9)12/h4-7,13,15H,1H2,2-3H3/t13-,15-/m1/s1
(5)Std. InChIKey: YTDNHMHONBWCBV-UKRRQHHQSA-N