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| CAS No.: | 867333-29-7 |
|---|---|
| Name: | 2-CHLORO-5-NITROBENZENEBORONIC ACID 97 |
| Molecular Structure: | |
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| Formula: | C6H5BClNO4 |
| Molecular Weight: | 201.374 |
| Synonyms: | Boronicacid, (2-chloro-5-nitrophenyl)- (9CI);2-Chloro-5-nitrophenylboronic acid; |
| Density: | 1.54 g/cm3 |
| Melting Point: | 236-238 °C |
| Boiling Point: | 392.9 °C at 760 mmHg |
| Flash Point: | 191.4 °C |
| Hazard Symbols: |
 Xi
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| PSA: | 86.28000 |
| LogP: | 0.45120 |
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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