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| CAS No.: | 187804-79-1 |
|---|---|
| Name: | 3-FLUORO-4-(TRIFLUOROMETHOXY)BENZENEBORONIC ACID |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C7H5BF4O3 |
| Molecular Weight: | 223.92 |
| Synonyms: | 3-FLUORO-4-(TRIFLUOROMETHOXY)BENZENEBORONIC ACID;[3-FLUORO-4-(TRIFLUOROMETHOXY)PHENYL]BORONIC ACID |
| Density: | 1.48 g/cm3 |
| Melting Point: | 141-143 °C |
| Boiling Point: | 267.1 °C at 760 mmHg |
| Flash Point: | 115.4 °C |
| Hazard Symbols: | Xi,Xn |
| Risk Codes: | 22 |
| PSA: | 49.69000 |
| LogP: | 0.40410 |
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- Total:24 Page 1 of 1 1
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Specification
This chemical is called 3-Fluoro-4-(trifluoromethoxy)phenylboronic acid, and its CAS registry number is 187804-79-1. With the molecular formula of C7H5BF4O3, its molecular weight is 223.92.
Other characteristics of the 3-Fluoro-4-(trifluoromethoxy)phenylboronic acid can be summarised as followings: (1)ACD/LogP: 2.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.53; (4)ACD/LogD (pH 7.4): 2.14; (5)ACD/BCF (pH 5.5): 49.36; (6)ACD/BCF (pH 7.4): 19.77; (7)ACD/KOC (pH 5.5): 564.07; (8)ACD/KOC (pH 7.4): 225.9; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 27.69 Å2; (13)Index of Refraction: 1.446; (14)Molar Refractivity: 40.13 cm3; (15)Molar Volume: 150.3 cm3; (16)Polarizability: 15.91×10-24cm3; (17)Surface Tension: 33.3 dyne/cm; (18)Density: 1.48 g/cm3; (19)Flash Point: 115.4 °C; (20)Enthalpy of Vaporization: 53.37 kJ/mol; (21)Boiling Point: 267.1 °C at 760 mmHg; (22)Vapour Pressure: 0.00412 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: FC(F)(F)Oc1ccc(cc1F)B(O)O
2.InChI: InChI=1/C7H5BF4O3/c9-5-3-4(8(13)14)1-2-6(5)15-7(10,11)12/h1-3,13-14H
3.InChIKey: VDEVIIGZNWVCOR-UHFFFAOYAK