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CAS No.: | 957121-05-0 |
---|---|
Name: | 3-Borono-2-fluorobenzonitrile |
Molecular Structure: | |
Formula: | C7H5BFNO2 |
Molecular Weight: | 164.932 |
Synonyms: | 3-Cyano-2-fluorophenylboronic acid; |
Density: | 1.35 g/cm3 |
Boiling Point: | 342.6 °C at 760 mmHg |
Flash Point: | 161 °C |
Hazard Symbols: | Xi |
Risk Codes: | 41 |
Safety: | 26-39 |
PSA: | 64.25000 |
LogP: | -0.62282 |
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The Boronic acid, B-(3-cyano-2-fluorophenyl)- is an organic compound with the formula C7H5BFNO2. The systematic name of this chemical is (3-cyano-2-fluoro-phenyl)boronic acid. With the CAS registry number 957121-05-0, it is also named as 3-Borono-2-fluorobenzonitrile. The product's categories are Blocks; Boronic Acids; Carboxes; FluoroCompounds.
The other characteristics of Boronic acid, B-(3-cyano-2-fluorophenyl)- can be summarized as: (1)ACD/LogP: 0.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.86; (4)ACD/LogD (pH 7.4): 0.31; (5)#H bond acceptors: 3; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 3; (8)Polar Surface Area: 64.25 Å2; (9)Index of Refraction: 1.535; (10)Molar Refractivity: 37.96 cm3; (11)Molar Volume: 121.9 cm3; (12)Polarizability: 15.05×10-24 cm3; (13)Surface Tension: 51.5 dyne/cm; (14)Density: 1.35 g/cm3; (15)Flash Point: 161 °C; (16)Enthalpy of Vaporization: 61.88 kJ/mol; (17)Boiling Point: 342.6 °C at 760 mmHg; (18)Vapour Pressure: 2.86E-05 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:B(c1cccc(c1F)C#N)(O)O
2. InChI:InChI=1/C7H5BFNO2/c9-7-5(4-10)2-1-3-6(7)8(11)12/h1-3,11-12H
3. InChIKey:HENIWPFEWBREIB-UHFFFAOYAQ
4. Std. InChI:InChI=1S/C7H5BFNO2/c9-7-5(4-10)2-1-3-6(7)8(11)12/h1-3,11-12H
5. Std. InChIKey:HENIWPFEWBREIB-UHFFFAOYSA-N