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CAS No.: | 149507-36-8 |
---|---|
Name: | 3-TRIFLUOROMETHYL-4-METHOXY-PHENYLBORONIC ACID |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C8H8BF3O3 |
Molecular Weight: | 219.956 |
Synonyms: | Boronicacid, [4-methoxy-3-(trifluoromethyl)phenyl]- (9CI);(4-Methoxy-3-trifluoromethylphenyl)boronic acid; |
Density: | 1.36 g/cm3 |
Melting Point: | 198-202 °C |
Boiling Point: | 321.6 °C at 760 mmHg |
Flash Point: | 148.3 °C |
Hazard Symbols: | Xi |
Risk Codes: | Xi:Irritant/Keep Cold; Xi:Irritant/Keep Cold; |
PSA: | 49.69000 |
LogP: | 0.39380 |
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The 4-Methoxy-3-(trifluoromethyl)phenylboronic acid, with the CAS registry number 149507-36-8, is also known as 3-Trifluoromethyl-4-methoxy-phenylboronic acid. It belongs to the product categories of Blocks; BoronicAcids; FluoroCompounds. This chemical's molecular formula is C8H8BF3O3 and molecular weight is 219.95. Its IUPAC name is called [4-methoxy-3-(trifluoromethyl)phenyl]boronic acid. When you are using this chemical, please be cautious about it. This chemical may cause inflammation to the skin or other mucous membranes.
Physical properties of 4-Methoxy-3-(trifluoromethyl)phenylboronic acid: (1)ACD/LogP: 2.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.54; (4)ACD/LogD (pH 7.4): 2.43; (5)ACD/BCF (pH 5.5): 49.92; (6)ACD/BCF (pH 7.4): 38.62; (7)ACD/KOC (pH 5.5): 571.2; (8)ACD/KOC (pH 7.4): 441.84; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.464; (13)Molar Refractivity: 44.64 cm3; (14)Molar Volume: 161.5 cm3; (15)Surface Tension: 34.7 dyne/cm; (16)Density: 1.36 g/cm3; (17)Flash Point: 148.3 °C; (18)Enthalpy of Vaporization: 59.47 kJ/mol; (19)Boiling Point: 321.6 °C at 760 mmHg; (20)Vapour Pressure: 0.000122 mmHg at 25°C; (21)Melting Point: 198-202 °C; (22)Storage Temp.: Keep Cold.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: B(C1=CC(=C(C=C1)OC)C(F)(F)F)(O)O
(2)InChI: InChI=1S/C8H8BF3O3/c1-15-7-3-2-5(9(13)14)4-6(7)8(10,11)12/h2-4,13-14H,1H3
(3)InChIKey: BUSMBMGODABSIN-UHFFFAOYSA-N