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850033-39-5

Basic Information
CAS No.: 850033-39-5
Name: Boronic acid,B-[2-methyl-4-(trifluoromethoxy)phenyl]-
Molecular Structure:
Molecular Structure of 850033-39-5 (Boronic acid,B-[2-methyl-4-(trifluoromethoxy)phenyl]-)
Formula: C8H8BF3O3
Molecular Weight: 219.956
Synonyms: Boronicacid, [2-methyl-4-(trifluoromethoxy)phenyl]- (9CI);2-Methyl-4-trifluoromethoxyphenylboronic acid;2-Methyl-4-(trifluoromethoxy)benzeneboronic acid;
EINECS: N/A
Density: 1.36 g/cm3
Melting Point: N/A
Boiling Point: 280.8 °C at 760 mmHg
Flash Point: 123.6 °C
Solubility: N/A
Appearance: N/A
Hazard Symbols: IrritantXi
Risk Codes: N/A
Safety:
Transport Information: N/A
PSA: 49.69000
LogP: 0.57340
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Specification

The systematic name of Boronic acid,B-[2-methyl-4-(trifluoromethoxy)phenyl]- is [2-methyl-4-(trifluoromethoxy)phenyl]boronic acid. With the CAS registry number 850033-39-5, it is also named as 2-Methyl-4-(trifluoromethoxy)benzeneboronic acid. The product's categories are Blocks; BoronicAcids. In addition, its molecular formula is C8H8BF3O3 and its molecular weight is 219.9535296.

The other characteristics of Boronic acid,B-[2-methyl-4-(trifluoromethoxy)phenyl]- can be summarized as: (1)ACD/LogP: 3.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 2.96; (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: 1.464; (10)Molar Refractivity: 44.64 cm3; (11)Molar Volume: 161.5 cm3; (12)Polarizability: 17.69×10-24cm3; (13)Surface Tension: 34.7 dyne/cm; (14)Density: 1.36 g/cm3; (15)Flash Point: 123.6 °C; (16)Enthalpy of Vaporization: 54.88 kJ/mol; (17)Boiling Point: 280.8 °C at 760 mmHg; (18)Vapour Pressure: 0.00176 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: B(c1ccc(cc1C)OC(F)(F)F)(O)O
(2)InChI: InChI=1/C8H8BF3O3/c1-5-4-6(15-8(10,11)12)2-3-7(5)9(13)14/h2-4,13-14H,1H3
(3)InChIKey: VZNGQLGNHIYWOD-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C8H8BF3O3/c1-5-4-6(15-8(10,11)12)2-3-7(5)9(13)14/h2-4,13-14H,1H3
(5)Std. InChIKey: VZNGQLGNHIYWOD-UHFFFAOYSA-N