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CAS No.: | 480-39-7 |
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Name: | PINOCEMBRIN |
Article Data: | 38 |
Molecular Structure: | |
Formula: | C15H12O4 |
Molecular Weight: | 256.258 |
Synonyms: | (2S)-5,7-Dihydroxy-2-phenylchroman-4-one; |
Density: | 1.386 g/cm3 |
Melting Point: | 202 °C |
Boiling Point: | 511.1 °C at 760 mmHg |
Flash Point: | 199.3 °C |
Safety: | 24/25 |
PSA: | 66.76000 |
LogP: | 2.80430 |
The 4H-1-Benzopyran-4-one,2,3-dihydro-5,7-dihydroxy-2-phenyl-, (2S)-, with the CAS registry number 480-39-7, is also known as (2S)-5,7-Dihydroxy-2-phenylchroman-4-one. It belongs to the product category of Flavanones. This chemical's molecular formula is C15H12O4 and molecular weight is 256.2534. What's more, both its IUPAC name and systematic name are the same which is called (2S)-5,7-Dihydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one.
Physical properties about 4H-1-Benzopyran-4-one,2,3-dihydro-5,7-dihydroxy-2-phenyl-, (2S)- are: (1)ACD/LogP: 3.93; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.92; (4)ACD/LogD (pH 7.4): 3.52; (5)ACD/BCF (pH 5.5): 559.06; (6)ACD/BCF (pH 7.4): 223.27; (7)ACD/KOC (pH 5.5): 3205.85; (8)ACD/KOC (pH 7.4): 1280.31; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.661; (14)Molar Refractivity: 68.37 cm3; (15)Molar Volume: 184.8 cm3; (16)Polarizability: 27.1×10-24 cm3; (17)Surface Tension: 62.7 dyne/cm; (18)Density: 1.386 g/cm3; (19)Flash Point: 199.3 °C; (20)Enthalpy of Vaporization: 81.16 kJ/mol; (21)Boiling Point: 511.1 °C at 760 mmHg; (22)Vapour Pressure: 4.56E-11 mmHg at 25 °C.
Uses of 4H-1-Benzopyran-4-one,2,3-dihydro-5,7-dihydroxy-2-phenyl-, (2S)-: it is used to produce 5,7-Dihydroxy-2-phenyl-chromen-4-one. The reaction occurs with reagents DMSO-I2-conc. H2SO4. The yield is 91%.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C2c3c(O[C@H](c1ccccc1)C2)cc(O)cc3O
(2) InChI: InChI=1/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m0/s1
(3) InChIKey: URFCJEUYXNAHFI-ZDUSSCGKBD
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
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mouse | LD | oral | > 1500mg/kg (1500mg/kg) | Dokl Akad Nauk resp. Uzb.Vol. (9-10), Pg. 55, 1995. |