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CAS No.: | 10242-11-2 |
---|---|
Name: | 5-BROMO-1-BENZOFURAN-2-CARBOXYLIC ACID |
Article Data: | 20 |
Molecular Structure: | |
Formula: | C9H5BrO3 |
Molecular Weight: | 241.041 |
Synonyms: | 5-Bromo-1-benzofuran-2-carboxylicacid;5-Bromo-2-benzo[b]furancarboxylic acid;5-Bromobenzo[b]furan-2-carboxylicacid;5-Bromobenzofuran-2-carboxylic acid;5-Bromocoumarilic acid; |
Density: | 1.784 g/cm3 |
Melting Point: | 257 °C |
Boiling Point: | 370.9 °C at 760 mmHg |
Flash Point: | 178.1 °C |
Hazard Symbols: | Xn |
Risk Codes: | 22-36/37/38 |
Safety: | 22-26-36/37/39 |
PSA: | 50.44000 |
LogP: | 2.89350 |
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The 2-Benzofurancarboxylicacid, 5-bromo-, with the CAS registry number 10242-11-2, is also known as 5-Bromobenzofuran-2-carboxylic acid. This chemical's molecular formula is C9H5BrO3 and molecular weight is 241.04. What's more, its systematic name is 5-bromo-1-benzofuran-2-carboxylic acid.
Physical properties of 2-Benzofurancarboxylicacid, 5-bromo- are: (1)ACD/LogP: 3.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.71; (4)ACD/LogD (pH 7.4): 0.05; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.3; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 39.44 Å2; (13)Index of Refraction: 1.679; (14)Molar Refractivity: 51.01 cm3; (15)Molar Volume: 135 cm3; (16)Polarizability: 20.22×10-24cm3; (17)Surface Tension: 61.1 dyne/cm; (18)Density: 1.784 g/cm3; (19)Flash Point: 178.1 °C; (20)Enthalpy of Vaporization: 65.18 kJ/mol; (21)Boiling Point: 370.9 °C at 760 mmHg; (22)Vapour Pressure: 3.71E-06 mmHg at 25°C.
Preparation of 2-Benzofurancarboxylicacid, 5-bromo-: this chemical can be prepared by 1-(5-bromo-benzofuran-2-yl)-ethanone. The yield is about 77%.
Uses of 2-Benzofurancarboxylicacid, 5-bromo-: it can be used to produce 5-bromo-2-benzofurancarboxylic acid methyl ester by heating. It will need reagent conc. H2SO4 with the reaction time of 15 hours. The yield is about 95%.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc2cc1c(oc(c1)C(=O)O)cc2
(2)InChI: InChI=1S/C9H5BrO3/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,(H,11,12)
(3)InChIKey: QKUWZCOVKRUXKX-UHFFFAOYSA-N