CAS No.850589-54-7,3-FLUORO-5-(ISOPROPOXY)BENZENEBORONIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	850589-54-7
Name:	3-FLUORO-5-(ISOPROPOXY)BENZENEBORONIC ACID

Formula:	C₉H₁₂BFO₃
Molecular Weight:	198
Synonyms:	Boronicacid, (3-fluoro-5-propoxyphenyl)- (9CI);3-Fluoro-5-isopropoxybenzeneboronic acid;(3-Fluoro-5-isopropoxyphenyl)boronic acid;
Density:	1.17 g/cm³
Melting Point:	136-140 °C
Boiling Point:	321.5 °C at 760 mmHg
Flash Point:	148.2 °C
Hazard Symbols:	Xi
Risk Codes:	22
PSA:	49.69000
LogP:	0.29270

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Specification

The systematic name of Boronic acid,B-(3-fluoro-5-propoxyphenyl)- is (3-fluoro-5-isopropoxy-phenyl)boronic acid. With the CAS registry number 850589-54-7, it is also named as 3-Fluoro-5-isopropoxybenzeneboronic acid. The product's categories are Blocks; Boronic Acids; Fluoro Compounds. In addition, its molecular formula is C₉H₁₂BFO₃ and its molecular weight is 198.

The other characteristics of Boronic acid,B-(3-fluoro-5-propoxyphenyl)- can be summarized as: (1)ACD/LogP: 2.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.48; (4)ACD/LogD (pH 7.4): 2.08; (5)#H bond acceptors: 3; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 5; (8)Polar Surface Area: 49.69 Å²; (9)Index of Refraction: 1.495; (10)Molar Refractivity: 49 cm³; (11)Molar Volume: 167.8 cm³; (12)Polarizability: 19.42×10^-24cm³; (13)Surface Tension: 37.6 dyne/cm; (14)Density: 1.17 g/cm³; (15)Flash Point: 148.2 °C; (16)Melting Point: 136-140 °C; (17)Enthalpy of Vaporization: 59.46 kJ/mol; (18)Boiling Point: 321.5 °C at 760 mmHg; (19)Vapour Pressure: 0.000123 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: B(c1cc(cc(c1)F)OC(C)C)(O)O
(2)InChI: InChI=1/C9H12BFO3/c1-6(2)14-9-4-7(10(12)13)3-8(11)5-9/h3-6,12-13H,1-2H3
(3)InChIKey: HJJYROZZJOJOOW-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C9H12BFO3/c1-6(2)14-9-4-7(10(12)13)3-8(11)5-9/h3-6,12-13H,1-2H3
(5)Std. InChIKey: HJJYROZZJOJOOW-UHFFFAOYSA-N