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850589-41-2

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Basic Information
CAS No.: 850589-41-2
Name: 3-CHLORO-4-(N-ISOPROPYLCARBAMOYL)PHENYLBORONIC ACID
Molecular Structure:
Molecular Structure of 850589-41-2 (3-CHLORO-4-(N-ISOPROPYLCARBAMOYL)PHENYLBORONIC ACID)
Formula: C10H13BClNO3
Molecular Weight: 241.48
Synonyms: Boronicacid, [3-chloro-4-[(propylamino)carbonyl]phenyl]- (9CI);[3-Chloro-4-(isopropylcarbamoyl)phenyl]boronic acid;3-Chloro-4-(N-isopropylcarbamoyl)phenylboronic acid;
Density: 1.27 g/cm3
Melting Point: 184-190 ºC
Hazard Symbols: IrritantXi
PSA: 69.56000
LogP: 0.54890
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Specification

The Boronic acid,B-[3-chloro-4-[(propylamino)carbonyl]phenyl]-, with the CAS registry number 850589-41-2, is also known as 3-Chloro-4-(N-isopropylcarbamoyl)phenylboronic acid. It belongs to the product categories of Blocks; Boronic Acids; Carboxes. This chemical's molecular formula is C10H13BClNO3 and molecular weight is 241.48. What's more, its systematic name is [3-chloro-4-(isopropylcarbamoyl)phenyl]boronic acid. 

Physical properties of Boronic acid,B-[3-chloro-4-[(propylamino)carbonyl]phenyl]- are: (1)ACD/LogP: 1.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.28; (4)ACD/LogD (pH 7.4): 0.9; (5)#H bond acceptors: 4; (6)#H bond donors: 3; (7)#Freely Rotating Bonds: 5; (8)Polar Surface Area: 69.56 Å2; (9)Index of Refraction: 1.551; (10)Molar Refractivity: 60.37 cm3; (11)Molar Volume: 189 cm3; (12)Polarizability: 23.93×10-24cm3; (13)Surface Tension: 48.4 dyne/cm; (14)Density: 1.27 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: B(c1ccc(c(c1)Cl)C(=O)NC(C)C)(O)O
(2)InChI: InChI=1S/C10H13BClNO3/c1-6(2)13-10(14)8-4-3-7(11(15)16)5-9(8)12/h3-6,15-16H,1-2H3,(H,13,14)
(3)InChIKey: PYRWTKHEGQSOAR-UHFFFAOYSA-N