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CAS No.: | 849758-12-9 |
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Name: | METHYL 4-BROMO-3-FLUOROBENZOATE 98 |
Molecular Structure: | |
Formula: | C8H6BrFO2 |
Molecular Weight: | 233.037 |
Synonyms: | 4-Bromo-3-fluorobenzoicacid methyl ester;Methyl 4-bromo-3-fluorobenzoate; |
Density: | 1.578 g/cm3 |
Melting Point: | 64-66 °C |
Boiling Point: | 270.079 °C at 760 mmHg |
Flash Point: | 117.14 °C |
Hazard Symbols: | Xi |
PSA: | 26.30000 |
LogP: | 2.37480 |
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The IUPAC name of Benzoicacid, 4-bromo-3-fluoro-, methyl ester is methyl 4-bromo-3-fluorobenzoate. With the CAS registry number 849758-12-9, it is also named as 4-Bromo-3-fluorobenzoicacid methyl ester. The product's categories are Blocks; Bromides; Carboxes. It should be stored in cold place. In addition, its molecular formula is C8H6BrFO2 and its molecular weight is 233.03.
The other characteristics of Benzoicacid, 4-bromo-3-fluoro-, methyl ester can be summarized as: (1)ACD/LogP: 2.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 137; (6)ACD/BCF (pH 7.4): 137; (7)ACD/KOC (pH 5.5): 1177; (8)ACD/KOC (pH 7.4): 1177; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.531; (14)Molar Refractivity: 45.71 cm3; (15)Molar Volume: 147.721 cm3; (16)Polarizability: 18.121×10-24cm3; (17)Surface Tension: 39.25 dyne/cm; (18)Density: 1.578 g/cm3; (19)Flash Point: 117.14 °C; (20)Melting Point: 64-66 °C; (21)Enthalpy of Vaporization: 50.824 kJ/mol; (22)Boiling Point: 270.079 °C at 760 mmHg; (23)Vapour Pressure: 0.007 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: Fc1cc(ccc1Br)C(=O)OC
(2)InChI: InChI=1/C8H6BrFO2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,1H3
(3)InChIKey: WDAFDKXHLVMFKA-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C8H6BrFO2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,1H3
(5)Std. InChIKey: WDAFDKXHLVMFKA-UHFFFAOYSA-N