CAS No.505083-04-5,3-FLUORO-4-METHOXYCARBONYLPHENYLBORONIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	505083-04-5
Name:	3-FLUORO-4-METHOXYCARBONYLPHENYLBORONIC ACID
Article Data:	4

Formula:	C₈H₈BFO₄
Molecular Weight:	197.959
Synonyms:	3-Fluoro-4-methoxycarbonyl-benzeneboronicacid;[3-Fluoro-4-(methoxycarbonyl)phenyl]boronic acid;Benzoic acid,4-borono-2-fluoro-, 1-methyl ester;Methyl 4-borono-2-fluorobenzoate;3-Fluoro-4-(methoxycarbonyl)phenylboronic acid;3-FLUORO-4-METHOXYCARBONYLPHENYLBORONIC ACID;
Density:	1.33 g/cm³
Melting Point:	180-184 °C
Boiling Point:	361.8 °C at 760 mmHg
Flash Point:	172.6 °C
Hazard Symbols:	Xi,Xn
Risk Codes:	36/37/38-20/21/22
Safety:	26-36/37/39-36
PSA:	66.76000
LogP:	-0.70790

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Specification

The 3-Fluoro-4-(methoxycarbonyl)benzeneboronic acid, with the CAS registry number 505083-04-5, is also known as Methyl 4-borono-2-fluorobenzoate. It belongs to the product categories of Blocks; BoronicAcids; Carboxes; FluoroCompounds; Aryl; Organoborons; Boronic acid. This chemical's molecular formula is C₈H₈BFO₄ and molecular weight is 197.96. What's more, its systematic name is [3-Fluoro-4-(methoxycarbonyl)phenyl]boronic acid. It should be stored at cold temperature.

Physical properties of 3-Fluoro-4-(methoxycarbonyl)benzeneboronic acid are: (1)ACD/LogP: 1.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.29; (4)ACD/LogD (pH 7.4): 0.46; (5)ACD/BCF (pH 5.5): 5.49; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 115.33; (8)ACD/KOC (pH 7.4): 17.38; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 44.76 Å²; (13)Index of Refraction: 1.513; (14)Molar Refractivity: 44.51 cm³; (15)Molar Volume: 147.8 cm³; (16)Polarizability: 17.64×10^-24cm³; (17)Surface Tension: 44.9 dyne/cm; (18)Density: 1.33 g/cm³; (19)Flash Point: 172.6 °C; (20)Enthalpy of Vaporization: 64.12 kJ/mol; (21)Boiling Point: 361.8 °C at 760 mmHg; (22)Vapour Pressure: 7.21E-06 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed and irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: B(C1=CC(=C(C=C1)C(=O)OC)F)(O)O
(2)InChI: InChI=1S/C8H8BFO4/c1-14-8(11)6-3-2-5(9(12)13)4-7(6)10/h2-4,12-13H,1H3
(3)InChIKey: YZYGXFXSMDUXJT-UHFFFAOYSA-N