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871333-05-0

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Basic Information
CAS No.: 871333-05-0
Name: 3-(1H-1,2,4-TRIAZOL-3-YL-CARBAMOYL)PHENYLBORONIC ACID
Molecular Structure:
Molecular Structure of 871333-05-0 (3-(1H-1,2,4-TRIAZOL-3-YL-CARBAMOYL)PHENYLBORONIC ACID)
Formula: C9H9B N4O3
Molecular Weight: 232.0038
Synonyms: Boronicacid, [3-[(1H-1,2,4-triazol-3-ylamino)carbonyl]phenyl]- (9CI);
Density: 1.5 g/cm3
Melting Point: 230-236 °C
Hazard Symbols: IrritantXi
PSA: 111.13000
LogP: -1.19020
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Specification

The Boronic acid, B-[3-[(1H-1, 2, 4-triazol-5-ylamino)carbonyl]phenyl]-, with the CAS registry number of 871333-05-0, is also known as N-(1H, 1, 2, 4-Triazol-3-yl) 3-boronobenzamide. It belongs to the product categories of Blocks; Boronic Acids. This chemical's molecular formula is C9H9BN4O3 and molecular weight is 232.0038. What's more, its systematic name is called [3-(1H-1, 2, 4-Triazol-3-ylcarbamoyl)phenyl]boronic acid. Besides, this chemical may cause inflammation to the skin or other mucous membranes.

Physical properties about Boronic acid, B-[3-[(1H-1, 2, 4-triazol-5-ylamino)carbonyl]phenyl]- are: (1)# of Rule of 5 Violations: 0; (2)#H bond acceptors: 7; (3)#H bond donors: 4; (4)#Freely Rotating Bonds: 4; (5)Polar Surface Area: 111.13 Å2; (6)Index of Refraction: 1.647; (7)Molar Refractivity: 55.91 cm3; (8)Molar Volume: 153.6 cm3; (9)Surface Tension: 87.2 dyne/cm; (10)Density: 1.5 g/cm3.

You can still convert the following datas into molecular structure:
(1) SMILES: B(c1cccc(c1)C(=O)Nc2nc[nH]n2)(O)O
(2) InChI: InChI=1/C9H9BN4O3/c15-8(13-9-11-5-12-14-9)6-2-1-3-7(4-6)10(16)17/h1-5,16-17H,(H2,11,12,13,14,15)
(3) InChIKey: JXMAEIBAKRAGBL-UHFFFAOYAJ