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Boronic acid,B-[3-chloro-4-[(propylamino)carbonyl]phenyl]-

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  • Name Boronic acid,B-[3-chloro-4-[(propylamino)carbonyl]phenyl]-
  • EINECSN/A
  • CAS No. 850589-41-2
  • Density1.27 g/cm3
  • PSA69.56000
  • LogP0.54890
  • SolubilityN/A
  • Melting Point184-190 ºC
  • FormulaC10H13BClNO3
  • Boiling PointN/A
  • Molecular Weight241.48
  • Flash PointN/A
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 850589-41-2 (3-CHLORO-4-(N-ISOPROPYLCARBAMOYL)PHENYLBORONIC ACID)
  • Hazard SymbolsIrritantXi
  • SynonymsIrritantXi

Boronic acid,B-[3-chloro-4-[(propylamino)carbonyl]phenyl]- 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

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