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CAS No.: | 179111-05-8 |
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Name: | 3-BROMO-6-FLUOROCHROMONE |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C9H4BrFO2 |
Molecular Weight: | 243.032 |
Synonyms: | 3-Bromo-6-fluoro-4H-1-benzopyran-4-one; |
Density: | 1.818 g/cm3 |
Melting Point: | 130-134 °C(lit.) |
Boiling Point: | 279.7 °C at 760 mmHg |
Flash Point: | 123 °C |
Hazard Symbols: | Xi |
Risk Codes: | Xi:Irritant; "> Xi:Irritant; |
PSA: | 30.21000 |
LogP: | 2.69460 |
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The 4H-1-Benzopyran-4-one,3-bromo-6-fluoro-, with the CAS registry number of 179111-05-8, is also known as 3-Bromo-6-fluoro-4H-1-benzopyran-4-one. Its molecular formula is C9H4BrFO2 and molecular weight is 243.03. What's more, its systematic name is 3-Bromo-6-fluoro-4H-chromen-4-one. In addition, it must be stored in airtight containers and placed in a dry, cool place.
Physical properties about the 4H-1-Benzopyran-4-one,3-bromo-6-fluoro- are: (1)ACD/LogP: 2.02; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 0; (6)Polar Surface Area: 26.3 Å2; (7)Index of Refraction: 1.629; (8)Molar Refractivity: 47.54 cm3; (9)Molar Volume: 133.6 cm3; (10)Surface Tension: 53.8 dyne/cm; (11)Density: 1.818 g/cm3; (12)Flash Point: 123 °C; (13)Enthalpy of Vaporization: 51.84 kJ/mol; (14)Boiling Point: 279.7 °C at 760 mmHg; (15)Vapour Pressure: 0.00395 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Fc2ccc1O/C=C(/Br)C(=O)c1c2
(2) InChI: InChI=1/C9H4BrFO2/c10-7-4-13-8-2-1-5(11)3-6(8)9(7)12/h1-4H
(3) InChIKey: KASZNDJKYQAXNZ-UHFFFAOYAQ