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491-54-3

Basic Information
CAS No.: 491-54-3
Name: ARTEMISININ
Article Data: 17
Molecular Structure:
Molecular Structure of 491-54-3 (ARTEMISININ)
Formula: C16H12O6
Molecular Weight: 300.268
Synonyms: Flavone,3,5,7-trihydroxy-4'-methoxy- (7CI,8CI);4'-Methoxykaempferol;4'-Methylkaempferol;4'-O-Methylkaempferol;Kaempferol4'-O-methyl ether;Kaempferol 4'-methyl ether;NSC 407294;
EINECS: 207-738-4
Density: 1.539 g/cm3
Melting Point: 156-157 °C(lit.)
Boiling Point: 543.8 °C at 760 mmHg
Flash Point: 207.1 °C
Risk Codes: R36/37/38
Safety: 24/25
PSA: 100.13000
LogP: 2.58540
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Specification

The 4H-1-Benzopyran-4-one,3,5,7-trihydroxy-2-(4-methoxyphenyl)- is an organic compound with the formula C16H12O6. The IUPAC name of this chemical is 3,5,7-trihydroxy-2-(4-methoxyphenyl)chromen-4-one. With the CAS registry number 491-54-3, it is also named as 3,5,7-Trihydroxy-2-(4-methoxyphenyl)-4-benzopyrone.

Physical properties about 4H-1-Benzopyran-4-one,3,5,7-trihydroxy-2-(4-methoxyphenyl)- are: (1)ACD/LogP: 2.74; (2)ACD/LogD (pH 5.5): 2.67; (3)ACD/LogD (pH 7.4): 1.42; (4)ACD/BCF (pH 5.5): 60.87; (5)ACD/BCF (pH 7.4): 3.43; (6)ACD/KOC (pH 5.5): 628.96; (7)ACD/KOC (pH 7.4): 35.47; (8)#H bond acceptors: 6; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 63.22 Å2; (12)Index of Refraction: 1.709; (13)Molar Refractivity: 76.23 cm3; (14)Molar Volume: 195.1 cm3; (15)Polarizability: 30.22×10-24cm3; (16)Surface Tension: 77 dyne/cm; (17)Density: 1.538 g/cm3; (18)Flash Point: 207.1 °C; (19)Enthalpy of Vaporization: 85.3 kJ/mol; (20)Boiling Point: 543.8 °C at 760 mmHg; (21)Vapour Pressure: 1.94E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1c3c(O/C(=C1/O)c2ccc(OC)cc2)cc(O)cc3O
(2)InChI: InChI=1/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3
(3)InChIKey: SQFSKOYWJBQGKQ-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3
(5)Std. InChIKey: SQFSKOYWJBQGKQ-UHFFFAOYSA-N