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CAS No.: | 881402-22-8 |
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Name: | 2-FLUORO-5-(TRIFLUOROMETHOXY)PHENYLBORONIC ACID |
Molecular Structure: | |
Formula: | C7H5BF4O3 |
Molecular Weight: | 223.92 |
Synonyms: | Boronicacid, [2-fluoro-5-(trifluoromethoxy)phenyl]- (9CI);[2-Fluoro-5-(trifluoromethoxy)phenyl]boronic acid; |
Density: | 1.48 g/cm3 |
Boiling Point: | 279.9 °C at 760 mmHg |
Flash Point: | 123.1 °C |
Hazard Symbols: | Xi,Xn |
Risk Codes: | 22 |
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This chemical is called Boronic acid, B-[2-fluoro-5-(trifluoromethoxy)phenyl]-, and its systematic name is [2-Fluoro-5-(trifluoromethoxy)phenyl]boronic acid. With the molecular formula of C7H5BF4O3, its molecular weight is 223.92. The CAS registry number of this chemical is 881402-22-8.
Other characteristics of the Boronic acid, B-[2-fluoro-5-(trifluoromethoxy)phenyl]- can be summarised as followings: (1)ACD/LogP: 2.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.66; (4)ACD/LogD (pH 7.4): 2.24; (5)#H bond acceptors: 3; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 4; (8)Polar Surface Area: 49.69 Å2; (9)Index of Refraction: 1.446; (10)Molar Refractivity: 40.13 cm3; (11)Molar Volume: 150.3 cm3; (12)Polarizability: 15.91×10-24cm3; (13)Surface Tension: 33.3 dyne/cm; (14)Density: 1.48 g/cm3; (15)Flash Point: 123.1 °C; (16)Enthalpy of Vaporization: 54.78 kJ/mol; (17)Boiling Point: 279.9 °C at 760 mmHg; (18)Vapour Pressure: 0.00187 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: B(c1cc(ccc1F)OC(F)(F)F)(O)O
2.InChI: InChI=1/C7H5BF4O3/c9-6-2-1-4(15-7(10,11)12)3-5(6)8(13)14/h1-3,13-14H
3.InChIKey: NGTLLTDDJHXHQE-UHFFFAOYAI