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| CAS No.: | 439107-94-5 |
|---|---|
| Name: | 6-Bromo-1-benzofuran-2-carboxylic acid |
| Molecular Structure: | |
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| Formula: | C9H5BrO3 |
| Molecular Weight: | 241.041 |
| Synonyms: | 6-Bromobenzofuran-2-carboxylic acid; |
| Density: | 1.784 g/cm3 |
| Boiling Point: | 370.9 °C at 760 mmHg |
| Flash Point: | 178.1 °C |
| PSA: | 50.44000 |
| LogP: | 2.89350 |
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Specification
The 6-Bromo-1-benzofuran-2-carboxylic acid with the CAS number 439107-94-5 is also called 6-Bromobenzofuran-2-carboxylic acid. Its molecular formula is C9H5BrO3. This chemical is a kind of organics. It should be stored in dry and cool environment.
The properties of the 6-Bromo-1-benzofuran-2-carboxylic acid are: (1)ACD/LogP: 3.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.75; (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): 4.73; (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)Enthalpy of Vaporization: 65.18 kJ/mol; (19)Vapour Pressure: 3.71×10-6 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc2ccc1c(oc(c1)C(=O)O)c2
(2)InChI: InChI=1/C9H5BrO3/c10-6-2-1-5-3-8(9(11)12)13-7(5)4-6/h1-4H,(H,11,12)
(3)InChIKey: ULBSHNJYWRMJRZ-UHFFFAOYAC