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2-Chloro-5-nitrophenylboronic acid

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Name

2-Chloro-5-nitrophenylboronic acid

EINECS N/A
CAS No. 867333-29-7 Density 1.54 g/cm3
PSA 86.28000 LogP 0.45120
Solubility N/A Melting Point 236-238 °C
Formula C6H5BClNO4 Boiling Point 392.9 °C at 760 mmHg
Molecular Weight 201.374 Flash Point 191.4 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 867333-29-7 (2-CHLORO-5-NITROBENZENEBORONIC ACID 97) Hazard Symbols IrritantXi
Synonyms

Boronicacid, (2-chloro-5-nitrophenyl)- (9CI);2-Chloro-5-nitrophenylboronic acid;

 

2-Chloro-5-nitrophenylboronic acid Specification

The Boronic acid,B-(2-chloro-5-nitrophenyl)-, with the CAS registry number 867333-29-7, has the systematic name of (2-chloro-5-nitro-phenyl)boronic acid. It belongs to the product categories of Blocks and Boronic Acids. And the molecular formula of the chemical is C6H5BClNO4.

The characteristics of Boronic acid,B-(2-chloro-5-nitrophenyl)- are as followings: (1)ACD/LogP: 1.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.94; (4)ACD/LogD (pH 7.4): 1.13; (5)#H bond acceptors: 5; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 4; (8)Polar Surface Area: 86.28 Å2; (9)Index of Refraction: 1.592; (10)Molar Refractivity: 44.14 cm3; (11)Molar Volume: 130.3 cm3; (12)Polarizability: 17.5×10-24cm3; (13)Surface Tension: 62.1 dyne/cm; (14)Density: 1.54 g/cm3; (15)Flash Point: 191.4 °C; (16)Enthalpy of Vaporization: 67.78 kJ/mol; (17)Boiling Point: 392.9 °C at 760 mmHg; (18)Vapour Pressure: 7.08E-07 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: OB(O)c1cc(ccc1Cl)[N+]([O-])=O
(2)InChI: InChI=1/C6H5BClNO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3,10-11H
(3)InChIKey: KNFHCUNPMBSLRK-UHFFFAOYAR

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