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4H-1-Benzopyran-4-one,2,3-dihydro-5,7-dihydroxy-2-phenyl-, (2S)-

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Name

4H-1-Benzopyran-4-one,2,3-dihydro-5,7-dihydroxy-2-phenyl-, (2S)-

EINECS N/A
CAS No. 480-39-7 Density 1.386 g/cm3
PSA 66.76000 LogP 2.80430
Solubility N/A Melting Point 202 °C
Formula C15H12O4 Boiling Point 511.1 °C at 760 mmHg
Molecular Weight 256.258 Flash Point 199.3 °C
Transport Information N/A Appearance N/A
Safety 24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 480-39-7 (PINOCEMBRIN) Hazard Symbols N/A
Synonyms

(2S)-5,7-Dihydroxy-2-phenylchroman-4-one;

Article Data 38

4H-1-Benzopyran-4-one,2,3-dihydro-5,7-dihydroxy-2-phenyl-, (2S)- Specification

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%.

4H-1-Benzopyran-4-one,2,3-dihydro-5,7-dihydroxy-2-phenyl-, (2S)- is used to produce 5,7-Dihydroxy-2-phenyl-chromen-4-one.

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
mouse LD oral > 1500mg/kg (1500mg/kg)   Dokl Akad Nauk resp. Uzb.Vol. (9-10), Pg. 55, 1995.

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