Boronic acid, B-(3-cyano-2-fluorophenyl)- supplier

Name
3-Borono-2-fluorobenzonitrile
EINECS
CAS No. 957121-05-0
Density 1.35 g/cm³
Solubility
Melting Point
Formula C₇H₅BFNO₂
Boiling Point 342.6 °C at 760 mmHg
Molecular Weight 164.932
Flash Point 161 °C
Transport Information
Appearance
Safety 26-39
Risk Codes 41
Molecular Structure
Hazard Symbols Xi
Synonyms 3-Cyano-2-fluorophenylboronic acid;
PSA 64.25000
LogP -0.62282

Boronic acid, B-(3-cyano-2-fluorophenyl)- Specification

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

Product Name

3-Borono-2-fluorobenzonitrile

Boronic acid, B-(3-cyano-2-fluorophenyl)- Specification

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