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Name |
Boronic acid,B-[4-[(4H-1,2,4-triazol-4-ylamino)carbonyl]phenyl]-, hydrochloride (1:1) |
EINECS | N/A |
CAS No. | 850568-29-5 | Density | N/A |
PSA | 100.27000 | LogP | -0.78320 |
Solubility | N/A | Melting Point |
230-234 °C |
Formula | C9H10BClN4O3 | Boiling Point | 526.9 °C at 760 mmHg |
Molecular Weight | 268.46 | Flash Point | 272.4 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
Boronicacid, [4-[(4H-1,2,4-triazol-4-ylamino)carbonyl]phenyl]-, monohydrochloride(9CI);[4-[[(4H-1,2,4-Triazol-4-yl)amino]carbonyl]phenyl]boronic acid hydrochloride;[4-(1,2,4-Triazol-4-ylcarbamoyl)phenyl]boronic acid hydrochloride; |
The Boronic acid,B-[4-[(4H-1,2,4-triazol-4-ylamino)carbonyl]phenyl]-, hydrochloride (1:1), with the CAS registry number 850568-29-5, is also known as [4-[[(4H-1,2,4-Triazol-4-yl)amino]carbonyl]phenyl]boronic acid hydrochloride. It belongs to the product categories of Blocks; Boronic Acids. This chemical's molecular formula is C9H10BClN4O3 and molecular weight is 268.46. What's more, its systematic name is [4-(1,2,4-triazol-4-ylcarbamoyl)phenyl]boronic acid hydrochloride.
Physical properties of Boronic acid,B-[4-[(4H-1,2,4-triazol-4-ylamino)carbonyl]phenyl]-, hydrochloride (1:1) are: (1)# of Rule of 5 Violations: 0; (2)#H bond acceptors: 7; (3)#H bond donors: 3; (4)#Freely Rotating Bonds: 5; (5)Polar Surface Area: 100.27 Å2; (6)Flash Point: 272.4 °C; (7)Enthalpy of Vaporization: 84.35 kJ/mol; (8)Boiling Point: 526.9 °C at 760 mmHg; (9)Vapour Pressure: 6.27E-12 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: B(c1ccc(cc1)C(=O)Nn2cnnc2)(O)O.Cl
(2)InChI: InChI=1S/C9H9BN4O3.ClH/c15-9(13-14-5-11-12-6-14)7-1-3-8(4-2-7)10(16)17;/h1-6,16-17H,(H,13,15);1H
(3)InChIKey: IXWODWOBVITHOD-UHFFFAOYSA-N