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