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2H-1-Benzopyran-2-one,6-bromo-3-(1-oxobutyl)-

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Name

2H-1-Benzopyran-2-one,6-bromo-3-(1-oxobutyl)-

EINECS N/A
CAS No. 2199-83-9 Density 1.509 g/cm3
PSA 47.28000 LogP 3.53830
Solubility N/A Melting Point 163-165 °C
Formula C13H11BrO3 Boiling Point 452.5 °C at 760 mmHg
Molecular Weight 295.13 Flash Point 227.5 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 2199-83-9 (6-BROMO-3-BUTYRYL-2H-CHROMEN-2-ONE) Hazard Symbols N/A
Synonyms

6-Bromo-3-butyryl-2H-chromen-2-one;

 

2H-1-Benzopyran-2-one,6-bromo-3-(1-oxobutyl)- Specification

The 2H-1-Benzopyran-2-one,6-bromo-3-(1-oxobutyl)-, with the CAS registry number of 2199-83-9, is also known as 6-Bromo-3-butyryl-2H-chromen-2-one. This chemical's molecular formula is C13H11BrO3 and molecular weight is 295.13. What's more, its IUPAC name is 6-Bromo-3-butanoylchromen-2-one. In addition, it must be stored in airtight containers and placed in a dry, cool place. Besides, it should be avoided contact with oxidant.

Physical properties about the 2H-1-Benzopyran-2-one,6-bromo-3-(1-oxobutyl)- are: (1)ACD/LogP: 3.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.51; (4)ACD/LogD (pH 7.4): 3.51; (5)ACD/BCF (pH 5.5): 272.07; (6)ACD/BCF (pH 7.4): 272.07; (7)ACD/KOC (pH 5.5): 1924.62; (8)ACD/KOC (pH 7.4): 1924.62; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.589; (14)Molar Refractivity: 65.92 cm3; (15)Molar Volume: 195.5 cm3; (16)Surface Tension: 49.4 dyne/cm; (17)Density: 1.509 g/cm3; (18)Flash Point: 227.5 °C; (19)Enthalpy of Vaporization: 71.18 kJ/mol; (20)Boiling Point: 452.5 °C at 760 mmHg; (21)Vapour Pressure: 2.22E-08 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. In addition, during using it, wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1) SMILES: Brc2ccc1OC(=O)/C(=C\c1c2)C(=O)CCC
(2) InChI: InChI=1/C13H11BrO3/c1-2-3-11(15)10-7-8-6-9(14)4-5-12(8)17-13(10)16/h4-7H,2-3H2,1H3
(3) InChIKey: RDBKKAPCFCJFND-UHFFFAOYAU

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