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| CAS No.: | 248270-25-9 |
|---|---|
| Name: | 3-Fluoro-4-formylphenylboronic acid |
| Article Data: | 4 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C7H6BFO3 |
| Molecular Weight: | 167.932 |
| Synonyms: | Boronicacid, (3-fluoro-4-formylphenyl)- (9CI);3-Fluoro-4-formylbenzeneboronic acid; |
| EINECS: | -0 |
| Density: | 1.33 g/cm3 |
| Melting Point: | 249-250 °C |
| Boiling Point: | 349.3 °C at 760 mmHg |
| Flash Point: | 165.1 °C |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 57.53000 |
| LogP: | -0.68200 |
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Specification
The 3-Fluoro-4-formylphenylboronic acid, with the cas registry number 248270-25-9, is also called 4-Borono-3-fluorobenzaldehyde. It is a kind of white to light yellow crystal powder and belongs to the following product categories: Blocks; BoronicAcids; API intermediates; Boronic Acid; Aryl; Boronic Acids; Boronic Acids and Derivatives; Boronic Acids. The molecular formula of the chemical is C7H6BFO3.
The characteristics of this chemical are as followings: (1)ACD/LogP: 1.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.09; (4)ACD/LogD (pH 7.4): -0.01; (5)ACD/BCF (pH 5.5): 3.81; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 86.56; (8)ACD/KOC (pH 7.4): 6.88; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.524; (14)Molar Refractivity: 38.36 cm3; (15)Molar Volume: 125.3 cm3; (16)Polarizability: 15.21×10-24cm3; (17)Surface Tension: 45.9 dyne/cm; (18)Density: 1.33 g/cm3; (19)Flash Point: 165.1 °C; (20)Enthalpy of Vaporization: 62.66 kJ/mol; (21)Boiling Point: 349.3 °C at 760 mmHg; (22)Vapour Pressure: 1.77E-05 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=Cc1ccc(cc1F)B(O)O
(2)InChI: InChI=1/C7H6BFO3/c9-7-3-6(8(11)12)2-1-5(7)4-10/h1-4,11-12H
(3)InChIKey: NZNRMUVHUVCIBR-UHFFFAOYAK