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| CAS No.: | 328956-61-2 |
|---|---|
| Name: | 3-Chloro-5-fluorophenylboronic acid |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C6H5BClFO2 |
| Molecular Weight: | 174.367 |
| Synonyms: | Boronicacid, (3-chloro-5-fluorophenyl)- (9CI);3-Chloro-5-fluorobenzeneboronic acid; |
| Density: | 1.416 g/cm3 |
| Melting Point: | >200 °C |
| Boiling Point: | 308.135 °C at 760 mmHg |
| Flash Point: | 140.156 °C |
| Solubility: | Slightly soluble in water. |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 22-36/37/38 |
| Safety: | 26-36 |
| PSA: | 40.46000 |
| LogP: | 0.15890 |
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Specification
The Boronic acid,B-(3-chloro-5-fluorophenyl)-, with the CAS registry number 328956-61-2, has the the systematic name and IUPAC name of (3-chloro-5-fluorophenyl)boronic acid. It belongs to the following product categories: Blocks; Boronic Acids; Fluoro Compounds; Boronic Acids. And the molecular formula of the chemical is C6H5BClFO2.
The characteristics of Boronic acid,B-(3-chloro-5-fluorophenyl)- are as followings: (1)ACD/LogP: 2.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 19; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 283; (8)ACD/KOC (pH 7.4): 36; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 40.46 Å2; (13)Index of Refraction: 1.533; (14)Molar Refractivity: 38.228 cm3; (15)Molar Volume: 123.147 cm3; (16)Polarizability: 15.155×10-24cm3; (17)Surface Tension: 43.463 dyne/cm; (18)Density: 1.416 g/cm3; (19)Flash Point: 140.156 °C; (20)Enthalpy of Vaporization: 57.945 kJ/mol; (21)Boiling Point: 308.135 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: B(c1cc(cc(c1)Cl)F)(O)O
(2)InChI: InChI=1/C6H5BClFO2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,10-11H
(3)InChIKey: XYQDHVBKUNNLGZ-UHFFFAOYAW