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CAS No.: | 453565-90-7 |
---|---|
Name: | 3-Bromo-5-(trifluoromethoxy)Benzoicacid |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C8H4BrF3O3 |
Molecular Weight: | 285.017 |
Synonyms: | 3-Bromo-5-trifluoromethoxybenzoicacid; |
Density: | 1.797 g/cm3 |
Melting Point: | 87-89℃ |
Boiling Point: | 290.6 °C at 760 mmHg |
Flash Point: | 129.6 °C |
Hazard Symbols: | Xi |
Risk Codes: | Xi:; "> Xi:; |
PSA: | 46.53000 |
LogP: | 3.04590 |
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The IUPAC name of 3-Bromo-5-(trifluoromethoxy)benzoic acid is 3-bromo-5-(trifluoromethoxy)benzoic acid. With the CAS registry number 453565-90-7, it is also named as Benzoic acid,3-bromo-5-(trifluoromethoxy)-. In addition, its molecular formula is C8H4BrF3O3 and its molecular weight is 285.01477.
The other characteristics of 3-Bromo-5-(trifluoromethoxy)benzoic acid can be summarized as: (1)ACD/LogP: 3.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.95; (4)ACD/LogD (pH 7.4): 0.9; (5)ACD/BCF (pH 5.5): 5.84; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 32.46; (8)ACD/KOC (pH 7.4): 2.88; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.517; (14)Molar Refractivity: 48 cm3; (15)Molar Volume: 158.5 cm3; (16)Polarizability: 19.03×10-24cm3; (17)Surface Tension: 40.5 dyne/cm; (18)Density: 1.797 g/cm3; (19)Flash Point: 129.6 °C; (20)Enthalpy of Vaporization: 55.98 kJ/mol; (21)Boiling Point: 290.6 °C at 760 mmHg; (22)Vapour Pressure: 0.000941 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: Brc1cc(cc(OC(F)(F)F)c1)C(=O)O
(2)InChI: InChI=1/C8H4BrF3O3/c9-5-1-4(7(13)14)2-6(3-5)15-8(10,11)12/h1-3H,(H,13,14)
(3)InChIKey: OYWFMHKHBDYTKB-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C8H4BrF3O3/c9-5-1-4(7(13)14)2-6(3-5)15-8(10,11)12/h1-3H,(H,13,14)
(5)Std. InChIKey: OYWFMHKHBDYTKB-UHFFFAOYSA-N