Basic Information | Post buying leads | Suppliers |
Name |
Boronic acid, B-(3-cyano-2-fluorophenyl)- |
EINECS | N/A |
CAS No. | 957121-05-0 | Density | 1.35 g/cm3 |
PSA | 64.25000 | LogP | -0.62282 |
Solubility | N/A | Melting Point |
N/A |
Formula | C7H5BFNO2 | Boiling Point | 342.6 °C at 760 mmHg |
Molecular Weight | 164.932 | Flash Point | 161 °C |
Transport Information | N/A | Appearance | N/A |
Safety | 26-39 | Risk Codes | 41 |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
3-Cyano-2-fluorophenylboronic acid; |
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