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3-Carboxy-4-fluorophenylboronic acid

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Name

3-Carboxy-4-fluorophenylboronic acid

EINECS N/A
CAS No. 874219-35-9 Density 1.339 g/cm3
PSA 66.76000 LogP -0.70790
Solubility N/A Melting Point 253-255 °C
Formula C8H8BFO4 Boiling Point 364.767 °C at 760 mmHg
Molecular Weight 197.959 Flash Point 174.405 °C
Transport Information N/A Appearance off-white crystal
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 874219-35-9 (4-Fluoro-3-(methoxycarbonyl)phenylboronic acid) Hazard Symbols IrritantXi
Synonyms

4-Fluoro-3-methoxycarbonylphenylboronicacid;

 

3-Carboxy-4-fluorophenylboronic acid Specification

The 3-Carboxy-4-fluorophenylboronic acid, with the CAS registry number 874219-35-9, is also known as Benzoic acid, 5-borono-2-fluoro-, methyl ester. It belongs to the product categories of Blocks; Boronic Acids; Carboxes; Fluoro Compounds; Boronic Acid Series; Boronic Acid. This chemical's molecular formula is C8H8BFO4 and molecular weight is 197.96. What's more, both its IUPAC name and systematic name are the same which is called (4-Fluoro-3-methoxycarbonylphenyl)boronic acid.

Physical properties about 3-Carboxy-4-fluorophenylboronic acid are: (1)ACD/LogP: 1.319; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.32; (4)ACD/LogD (pH 7.4): 1.18; (5)ACD/BCF (pH 5.5): 5.89 ; (6)ACD/BCF (pH 7.4): 4.30; (7)ACD/KOC (pH 5.5): 123.68; (8)ACD/KOC (pH 7.4): 90.29; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 66.76 Å2;(13)Index of Refraction: 1.514; (14)Molar Refractivity: 44.513 cm3; (15)Molar Volume: 147.893 cm3; (16)Polarizability: 17.646×10-24cm3; (17)Surface Tension: 44.94 dyne/cm; (18)Density: 1.339 g/cm3; (19)Flash Point: 174.405 °C; (20)Enthalpy of Vaporization: 64.464 kJ/mol; (21)Boiling Point: 364.767 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC)c1cc(ccc1F)B(O)O
(2) InChI: InChI=1S/C8H8BFO4/c1-14-8(11)6-4-5(9(12)13)2-3-7(6)10/h2-4,12-13H,1H3
(3) InChIKey: GQBWFAIHGHHNMM-UHFFFAOYSA-N

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