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| CAS No.: | 352535-82-1 |
|---|---|
| Name: | 3-CHLORO-2-FLUOROPHENYLBORONIC ACID |
| Article Data: | 6 |
| Molecular Structure: | |
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| Formula: | C6H5BClFO2 |
| Molecular Weight: | 174.367 |
| Synonyms: | Boronicacid, (3-chloro-2-fluorophenyl)- (9CI);(3-Chloro-2-fluorophenyl)boronic acid;3-Chloro-2-fluorobenzeneboronic acid; |
| Density: | 1.41 g/cm3 |
| Melting Point: | 223 °C (dec.)(lit.) |
| Boiling Point: | 315.1 °C at 760 mmHg |
| Flash Point: | 144.4 °C |
| Solubility: | Insoluble in water. Soluble in organic solvents. |
| Appearance: | white solid |
| Hazard Symbols: |
 Xi
|
| PSA: | 40.46000 |
| LogP: | 0.15890 |
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Specification
The Boronic acid,B-(3-chloro-2-fluorophenyl)-, with the CAS registry number 352535-82-1, has the systematic name and IUPAC name of (3-chloro-2-fluorophenyl)boronic acid. It is a kind of irritant chemical, and belongs to the following product categories: Blocks; Boronic Acids; Fluoro Compounds; Aryl; Boronic Acids; Boronic Acids and Derivatives. And the molecular formula of the chemical is C6H5BClFO2.
The characteristics of Boronic acid,B-(3-chloro-2-fluorophenyl)- are as followings: (1)ACD/LogP: 2.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.34; (4)ACD/LogD (pH 7.4): 2.02; (5)ACD/BCF (pH 5.5): 35.19; (6)ACD/BCF (pH 7.4): 16.8; (7)ACD/KOC (pH 5.5): 443.39; (8)ACD/KOC (pH 7.4): 211.7; (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: 38.22 cm3; (15)Molar Volume: 123.1 cm3; (16)Polarizability: 15.15×10-24cm3; (17)Surface Tension: 43.4 dyne/cm; (18)Density: 1.41 g/cm3; (19)Flash Point: 144.4 °C; (20)Enthalpy of Vaporization: 58.74 kJ/mol; (21)Boiling Point: 315.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000188 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Fc1c(cccc1Cl)B(O)O
(2)InChI: InChI=1/C6H5BClFO2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,10-11H
(3)InChIKey: SUYRGLRWMPEARP-UHFFFAOYAN