2H-1-Benzopyran-2-one,4-hydroxy-3-[(1S)-1-(4-nitrophenyl)-3-oxobutyl]- supplier

Name
(S)-(-)-Nicoumalone
EINECS
CAS No. 66556-78-3
Article Data7
CAS DataBase
Density 1.427 g/cm³
Solubility
Melting Point
Formula C₁₉H₁₅NO₆
Boiling Point 546.9 °C at 760 mmHg
Molecular Weight 353.331
Flash Point 284.6 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 2H-1-Benzopyran-2-one,4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-, (S)-;(-)-3-(a-Acetonyl-4-nitrobenzyl)-4-hydroxycoumarin;(-)-Acenocoumarin;(-)-Acenocoumarol;(S)-(-)-Nicoumalone;(S)-Acenocoumarol;(S)-Nicoumalone;S-(-)-Acenocoumarol;
PSA 113.33000
LogP 4.04100

2H-1-Benzopyran-2-one,4-hydroxy-3-[(1S)-1-(4-nitrophenyl)-3-oxobutyl]- Specification

The 2H-1-Benzopyran-2-one,4-hydroxy-3-[(1S)-1-(4-nitrophenyl)-3-oxobutyl]- with CAS registry number of 66556-78-3 is also known as S-(-)-Acenocoumarol. The IUPAC name is 2-Hydroxy-3-[(1S)-1-(4-nitrophenyl)-3-oxobutyl]chromen-4-one. In addition, the formula is C₁₉H₁₅NO₆ and the molecular weight is 353.33.

Physical properties about 2H-1-Benzopyran-2-one,4-hydroxy-3-[(1S)-1-(4-nitrophenyl)-3-oxobutyl]- are: (1)ACD/LogP: 2.92; (2)#H bond acceptors: 7; (3)#H bond donors: 1; (4)#Freely Rotating Bonds: 6; (5)Polar Surface Area: 98.42Å²; (6)Index of Refraction: 1.656; (7)Molar Refractivity: 90.99 cm³; (8)Molar Volume: 247.5 cm³; (9)Polarizability: 36.07×10^-24cm³; (10)Surface Tension: 67.4 dyne/cm; (11)Density: 1.427 g/cm³; (12)Flash Point: 284.6 °C; (13)Enthalpy of Vaporization: 86.94 kJ/mol; (14)Boiling Point: 546.9 °C at 760 mmHg; (15)Vapour Pressure: 8.54E-13 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. SMILES: [O-][N+](=O)c1ccc(cc1)[C@@H](C=2C(=O)c3c(OC=2O)cccc3)CC(=O)C
2. InChI: InChI=1/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,23H,10H2,1H3/t15-/m0/s1
3. InChIKey: WWBYDEQHYAEHLT-HNNXBMFYBY
4. Std. InChI: InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,23H,10H2,1H3/t15-/m0/s1
5. Std. InChIKey: WWBYDEQHYAEHLT-HNNXBMFYSA-N

Product Name

(S)-(-)-Nicoumalone

2H-1-Benzopyran-2-one,4-hydroxy-3-[(1S)-1-(4-nitrophenyl)-3-oxobutyl]- Specification

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