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CAS No.: | 482-48-4 |
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Name: | Isobergapten |
Molecular Structure: | |
Formula: | C12H8O4 |
Molecular Weight: | 216.193 |
Synonyms: | 5-Benzofuranacrylicacid, 4-hydroxy-6-methoxy-, d-lactone (7CI);Isobergapten (6CI);5-Methoxyangelicin;Isobergaptene; |
Density: | 1.368 g/cm3 |
Melting Point: | 222°C |
Boiling Point: | 412.4 °C at 760 mmHg |
Flash Point: | 203.2 °C |
PSA: | 52.58000 |
LogP: | 2.54780 |
This chemical is called 2H-Furo[2,3-h]-1-benzopyran-2-one,5-methoxy-, and its systematic name is 5-methoxy-2H-furo[2,3-h]chromen-2-one. With the molecular formula of C12H8O4, its molecular weight is 216.19. The CAS registry number of this chemical is 482-48-4.
Other characteristics of the 2H-Furo[2,3-h]-1-benzopyran-2-one,5-methoxy- can be summarised as followings: (1)ACD/LogP: 2.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.34; (4)ACD/LogD (pH 7.4): 2.34; (5)ACD/BCF (pH 5.5): 35.46; (6)ACD/BCF (pH 7.4): 35.46; (7)ACD/KOC (pH 5.5): 447.6; (8)ACD/KOC (pH 7.4): 447.6; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 48.67 Å2; (13)Index of Refraction: 1.635; (14)Molar Refractivity: 56.58 cm3; (15)Molar Volume: 158 cm3; (16)Polarizability: 22.43×10-24cm3; (17)Surface Tension: 52 dyne/cm; (18)Density: 1.368 g/cm3; (19)Flash Point: 203.2 °C; (20)Enthalpy of Vaporization: 66.5 kJ/mol; (21)Boiling Point: 412.4 °C at 760 mmHg; (22)Vapour Pressure: 5.2E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C\2Oc3c1ccoc1cc(OC)c3/C=C/2
2.InChI: InChI=1/C12H8O4/c1-14-9-6-10-8(4-5-15-10)12-7(9)2-3-11(13)16-12/h2-6H,1H3
3.InChIKey: AJSPSRWWZBBIOR-UHFFFAOYAU