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| CAS No.: | 355836-10-1 |
|---|---|
| Name: | 2-METHOXY-4-(TRIFLUOROMETHOXY)-PHENYLBORONIC ACID |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C8H8BF3O4 |
| Molecular Weight: | 235.955 |
| Synonyms: | Boronicacid, [2-methoxy-4-(trifluoromethoxy)phenyl]- (9CI);2-Methoxy-4-trifluoromethoxybenzeneboronic acid;2-Methoxy-4-trifluoromethoxyphenylboronic acid;[2-Methoxy-4-(trifluoromethoxy)phenyl]boronic acid; |
| Density: | 1.406 g/cm3 |
| Boiling Point: | 312.9 °C at 760 mmHg |
| Flash Point: | 143.1 °C |
| PSA: | 58.92000 |
| LogP: | 0.27360 |
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Specification
The CAS registry number of Boronic acid,B-[2-methoxy-4-(trifluoromethoxy)phenyl]- is 355836-10-1. The IUPAC name is [2-methoxy-4-(trifluoromethoxy)phenyl]boronic acid. In addition, the molecular formula is C8H8BF3O4 and the molecular weight is 235.95. It should be stored in a cool and dry place.
Physical properties about Boronic acid,B-[2-methoxy-4-(trifluoromethoxy)phenyl]- are: (1)ACD/LogP: 2.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 35; (6)ACD/BCF (pH 7.4): 31; (7)ACD/KOC (pH 5.5): 444; (8)ACD/KOC (pH 7.4): 396; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 58.92 Å2; (13)Index of Refraction: 1.465; (14)Molar Refractivity: 46.386 cm3; (15)Molar Volume: 167.774 cm3; (16)Polarizability: 18.389 ×10-24cm3; (17)Surface Tension: 36.599 dyne/cm; (18)Density: 1.406 g/cm3; (19)Flash Point: 143.063 °C; (20)Enthalpy of Vaporization: 58.49 kJ/mol; (21)Boiling Point: 312.943 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: COc1cc(ccc1B(O)O)OC(F)(F)F
(2)InChI: InChI=1/C8H8BF3O4/c1-15-7-4-5(16-8(10,11)12)2-3-6(7)9(13)14/h2-4,13-14H,1H3
(3)InChIKey: AJCQJELUJDPGEY-UHFFFAOYAN