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| CAS No.: | 913835-33-3 |
|---|---|
| Name: | 3-CYANO-5-NITROBENZENEBORONIC ACID 98 |
| Molecular Structure: | |
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|
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| Formula: | C7H5BN2O4 |
| Molecular Weight: | 191.9375 |
| Synonyms: | Boronic acid, (3-cyano-5-nitrophenyl)- (9CI); |
| Density: | 1.48g/cm3 |
| Melting Point: | 230-233℃ |
| Boiling Point: | 402.5 °C at 760 mmHg |
| Flash Point: | 197.2 °C |
| Hazard Symbols: |
 Xi
|
| PSA: | 110.07000 |
| LogP: | -0.33052 |
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- Total:31 Page 1 of 1 1
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Specification
The Boronic acid, B-(3-cyano-5-nitrophenyl)-, with CAS registry number 913835-33-3, belongs to the following product categories: (1)Blocks; (2)Boronic Acids; (3)Carboxes; (4)NitroCompounds; (5)API intermediates. It has the systematic name of (3-cyano-5-nitro-phenyl)boronic acid. This chemical should be kept cold.
Physical properties of Boronic acid, B-(3-cyano-5-nitrophenyl)-: (1)ACD/LogP: 0.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.27; (4)#H bond acceptors: 6; (5)#H bond donors: 2; (6)#Freely Rotating Bonds: 4; (7)Polar Surface Area: 110.07 Å2; (8)Index of Refraction: 1.595; (9)Molar Refractivity: 43.88 cm3; (10)Molar Volume: 129 cm3; (11)Polarizability: 17.39×10-24cm3; (12)Surface Tension: 72.4 dyne/cm; (13)Enthalpy of Vaporization: 68.93 kJ/mol; (14)Vapour Pressure: 3.35E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: B(c1cc(cc(c1)[N+](=O)[O-])C#N)(O)O
(2)InChI: InChI=1/C7H5BN2O4/c9-4-5-1-6(8(11)12)3-7(2-5)10(13)14/h1-3,11-12H
(3)InChIKey: QUEXUUUNGPZTPN-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C7H5BN2O4/c9-4-5-1-6(8(11)12)3-7(2-5)10(13)14/h1-3,11-12H
(5)Std. InChIKey: QUEXUUUNGPZTPN-UHFFFAOYSA-N