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Name |
6-Bromochromone-3-carboxylic acid |
EINECS | N/A |
CAS No. | 51085-91-7 | Density | 1.874 g/cm3 |
PSA | 67.51000 | LogP | 2.25370 |
Solubility | N/A | Melting Point |
191-193℃ |
Formula | C10H5BrO4 | Boiling Point | 397.8 °C at 760 mmHg |
Molecular Weight | 269.051 | Flash Point | 194.4 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
6-Bromo chromone-3-carboxylic acid; |
Article Data | 6 |
The CAS registry number of 6-Bromochromone-3-carboxylic acid is 51085-91-7. It belongs to the product categories of Aromatic Carboxylic Acids; Anilides. This chemical is also named as 4H-1-Benzopyran-3-carboxylic acid, 6-bromo-4-oxo-. In addition, its molecular formula is C10H5BrO4 and molecular weight is 269.05. Its systematic name is called 6-bromo-4-oxo-4H-chromene-3-carboxylic acid.
Physical properties about this chemical are: (1)ACD/LogP: 2.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.07; (4)ACD/LogD (pH 7.4): -1.58; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.669; (13)Molar Refractivity: 53.56 cm3; (14)Molar Volume: 143.5 cm3; (15)Surface Tension: 70 dyne/cm; (16)Density: 1.874 g/cm3; (17)Flash Point: 194.4 °C; (18)Enthalpy of Vaporization: 68.36 kJ/mol; (19)Boiling Point: 397.8 °C at 760 mmHg.
Uses of 6-Bromochromone-3-carboxylic acid: it can be used to produce 1-[1-benzoyl-4-(5-bromo-2-hydroxy-phenyl)-4-oxo-but-2-enyl]-pyridinium and bromide by heating. It will need reagent K2CO3 and solvent acetone with reaction time of 8 hours. The yield is about 52 %.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc2ccc1O/C=C(\C(=O)c1c2)C(=O)O
(2)InChI: InChI=1/C10H5BrO4/c11-5-1-2-8-6(3-5)9(12)7(4-15-8)10(13)14/h1-4H,(H,13,14)
(3)InChIKey: IJTWNMVKNJSGMS-UHFFFAOYAT