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| CAS No.: | 131-12-4 |
|---|---|
| Name: | Pimpinellin |
| Article Data: | 4 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C13H10O5 |
| Molecular Weight: | 246.219 |
| Synonyms: | 5,6-Dimethoxy-2H-furo[2,3-h]-1-benzopyran-2-one; |
| Density: | 1.352 g/cm3 |
| Melting Point: | 119° |
| Boiling Point: | 441 °C at 760 mmHg |
| Flash Point: | 220.5 °C |
| PSA: | 61.81000 |
| LogP: | 2.55640 |
- 13113-71-8Benzeneacetic acid, a-hydroxy-a-methyl-, (aS)-
- 131138-20-0Benzene,1,2,3-trichloro-5-(2,4,5-trichlorophenoxy)-
- 131138-21-1Benzene,1,2,4-trichloro-5-(2,5-dichlorophenoxy)-
- 131142-74-0A-Nor-3-oxaestra-1,5(10),9(11)-trien-17-one,2-methyl-, (8a)-(9CI)
- 13114-27-7Zeatin mixed isomers
- 131-14-69,10-Anthracenedione,2,6-diamino-
- 13114-72-2Urea,N'-methyl-N,N-diphenyl-
- 13115-03-2Vitamin B12-57Co
- 13115-21-4Guanidine, N-hydroxy-
- 13115-43-02-Pyridineacetic acid
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Specification
The Pimpinellin, with the CAS registry number of 131-12-4, is also known as 5,6-Dimethoxy-2H-furo[2,3-h]-1-benzopyran-2-one. This chemical's molecular formula is C13H10O5 and molecular weight is 246.21. What's more, both its systematic name and IUPAC name are the same which is called 5,6 Dimethoxyfuro[2,3-h]chromen-2-one.
Physical properties about the Pimpinellin are: (1)ACD/LogP: 2.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.06; (4)ACD/LogD (pH 7.4): 2.06; (5)ACD/BCF (pH 5.5): 21.79; (6)ACD/BCF (pH 7.4): 21.79; (7)ACD/KOC (pH 5.5): 315.86; (8)ACD/KOC (pH 7.4): 315.86; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 57.9 Å2; (13)Index of Refraction: 1.611; (14)Molar Refractivity: 63.26 cm3; (15)Molar Volume: 182 cm3; (16)Surface Tension: 49.5 dyne/cm; (17)Density: 1.352 g/cm3; (18)Flash Point: 220.5 °C; (19)Enthalpy of Vaporization: 69.83 kJ/mol; (20)Boiling Point: 441 °C at 760 mmHg; (21)Vapour Pressure: 5.62E-08 mmHg at 25 °C.
Preparation: this chemical is prepared by reaction of Iodomethane with 6-Hydroxy-5-methoxy-furo[2,3-h]chromen-2-one. The reaction needs reagent K2CO3 and solvent Acetone. The reaction time is 3 hours, and the yield is about 79 %.
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You can still convert the following datas into molecular structure:
(1) SMILES:O=C/1Oc3c(\C=C\1)c(OC)c(OC)c2occc23
(2) InChI:InChI=1/C13H10O5/c1-15-11-7-3-4-9(14)18-10(7)8-5-6-17-12(8)13(11)16-2/h3-6H,1-2H3
(3) InChIKey:BQPRWZCEKZLBHL-UHFFFAOYAQ