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850568-30-8

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Basic Information
CAS No.: 850568-30-8
Name: N-(THIAZOLINE-2-YL) 4-BORONOBENZAMIDE
Molecular Structure:
Molecular Structure of 850568-30-8 (N-(THIAZOLINE-2-YL) 4-BORONOBENZAMIDE)
Formula: C10H11BN2O3S
Molecular Weight: 250.08
Synonyms: Boronicacid, [4-[[(4,5-dihydro-2-thiazolyl)amino]carbonyl]phenyl]- (9CI);N-(Thiazoline-2-yl) 4-boronobenzamide;[4-(4,5-Dihydrothiazol-2-ylcarbamoyl)phenyl]boronic acid;
Density: 1.41 g/cm3
Melting Point: 248-252 ºC
Hazard Symbols: IrritantXi
Risk Codes: 22
PSA: 107.22000
LogP: -0.97450
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Specification

The Boronic acid,B-[4-[[(4,5-dihydro-2-thiazolyl)amino]carbonyl]phenyl]-, with the CAS registry number 850568-30-8, is also known as N-(Thiazoline-2-yl) 4-boronobenzamide. It belongs to the product categories of Blocks; Boronic Acids. This chemical's molecular formula is C10H11BN2O3S and molecular weight is 250.08. What's more, its systematic name is [4-(4,5-dihydrothiazol-2-ylcarbamoyl)phenyl]boronic acid. 

Physical properties of Boronic acid,B-[4-[[(4,5-dihydro-2-thiazolyl)amino]carbonyl]phenyl]- are: (1)ACD/LogP: 0.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.04; (4)#H bond acceptors: 5; (5)#H bond donors: 3; (6)#Freely Rotating Bonds: 4; (7)Polar Surface Area: 107.22 Å2; (8)Index of Refraction: 1.651; (9)Molar Refractivity: 64.84 cm3; (10)Molar Volume: 177.3 cm3; (11)Polarizability: 25.7×10-24cm3; (12)Surface Tension: 57.9 dyne/cm; (13)Density: 1.41 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: B(c1ccc(cc1)C(=O)NC2=NCCS2)(O)O
(2)InChI: InChI=1S/C10H11BN2O3S/c14-9(13-10-12-5-6-17-10)7-1-3-8(4-2-7)11(15)16/h1-4,15-16H,5-6H2,(H,12,13,14)
(3)InChIKey: OJFHXSIPAXFCAJ-UHFFFAOYSA-N