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Boronic acid,B-(2-chloro-5-cyano-3-pyridinyl)-

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Name

Boronic acid,B-(2-chloro-5-cyano-3-pyridinyl)-

EINECS N/A
CAS No. 957060-96-7 Density 1.5 g/cm3
PSA 77.14000 LogP -0.71352
Solubility N/A Melting Point 238-241℃
Formula C6H4BClN2O2 Boiling Point 399.6 °C at 760 mmHg
Molecular Weight 182.3722 Flash Point 195.5 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 957060-96-7 (2-Chloro-5-cyanopyridin-3-ylboronic acid) Hazard Symbols N/A
Synonyms

(2-chloro-5-cyano-3-pyridyl)boronic acid;

 

Boronic acid,B-(2-chloro-5-cyano-3-pyridinyl)- Specification

The CAS registry number of Boronic acid,B-(2-chloro-5-cyano-3-pyridinyl)- is 957060-96-7. The IUPAC name of this chemical is (2-chloro-5-cyano-3-pyridyl)boronic acid. In addition, the formula is C6H4BClN2O2 and the molecular weight is 182.3722. It belongs to the classes of Blocks; BoronicAcids; Pyridines.

Physical properties about Boronic acid,B-(2-chloro-5-cyano-3-pyridinyl)- are: (1)ACD/LogP: 0.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.03; (4)#H bond acceptors: 4; (5)#H bond donors: 2; (6)#Freely Rotating Bonds: 3; (7)Polar Surface Area: 77.14 Å2; (8)Index of Refraction: 1.582; (9)Molar Refractivity: 40.48 cm3; (10)Molar Volume: 121.1 cm3; (11)Polarizability: 16.04 ×10-24cm3; (12)Surface Tension: 71.3 dyne/cm; (13)Density: 1.5 g/cm3; (14)Flash Point: 195.5 °C; (15)Enthalpy of Vaporization: 68.59 kJ/mol; (16)Boiling Point: 399.6 °C at 760 mmHg; (17)Vapour Pressure: 4.2E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: B(c1cc(cnc1Cl)C#N)(O)O
(2)InChI: InChI=1/C6H4BClN2O2/c8-6-5(7(11)12)1-4(2-9)3-10-6/h1,3,11-12H
(3)InChIKey: JOXTUWQJEBJZEK-UHFFFAOYAM

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