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| CAS No.: | 874288-38-7 |
|---|---|
| Name: | 4-ETHOXYCARBONYL-3-FLUOROPHENYLBORONIC ACID |
| Molecular Structure: | |
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|
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| Formula: | C9H10BFO4 |
| Molecular Weight: | 211.985 |
| Synonyms: | 4-(ETHOXYCARBONYL)-3-FLUOROBENZENEBORONIC ACID;4-ETHOXYCARBONYL-3-FLUOROPHENYLBORONIC ACID;4-(Ethoxycarbonyl)-3-fluorobenzeneboronic acid 95%;4-(Ethoxycarbonyl)-3-fluorobenzeneboronicacid95%;Ethyl 4-borono-2-fluorobenzoate |
| Density: | 1.29 g/cm3 |
| Melting Point: | 158-161 °C |
| Boiling Point: | 370.452 °C at 760 mmHg |
| Flash Point: | 177.843 °C |
| Hazard Symbols: |
 Xi, T
|
| Risk Codes: | 22-26-36/37/38 |
| Safety: | 26-28-36/37-45 |
| PSA: | 66.76000 |
| LogP: | -0.31780 |
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Specification
The 4-(Ethoxycarbonyl)-3-fluorophenylboronic acid, with the CAS registry number 874288-38-7, is also known as Benzoic acid, 4-borono-2-fluoro-, ethyl ester. It belongs to the product categories of Blocks; Boronic Acids; Boronic Acid. This chemical's molecular formula is C9H10BFO4 and molecular weight is 211.98. What's more, its IUPAC name is the same with its product name.
Physical properties about 4-(Ethoxycarbonyl)-3-fluorophenylboronic acid are: (1)ACD/LogP: 1.587; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.55 ; (4)ACD/LogD (pH 7.4): 0.73; (5)ACD/BCF (pH 5.5): 8.78; (6)ACD/BCF (pH 7.4): 1.32; (7)ACD/KOC (pH 5.5): 161.38; (8)ACD/KOC (pH 7.4): 24.32; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 66.76 Å2; (13)Index of Refraction: 1.51; (14)Molar Refractivity: 49.144 cm3; (15)Molar Volume: 164.267 cm3; (16)Polarizability: 19.482×10-24cm3; (17)Surface Tension: 43.967 dyne/cm; (18)Density: 1.29 g/cm3; (19)Flash Point: 177.843 °C; (20)Enthalpy of Vaporization: 65.13 kJ/mol; (21)Boiling Point: 370.452 °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, eyes and respiratory system or other mucous membranes. If swallowed, it's harmful to health. 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(OCC)c1ccc(cc1F)B(O)O
(2) InChI: InChI=1S/C9H10BFO4/c1-2-15-9(12)7-4-3-6(10(13)14)5-8(7)11/h3-5,13-14H,2H2,1H3
(3) InChIKey: CXSPPZZTTSHTMP-UHFFFAOYSA-N