Product Name

  • Name

    3-CHLORO-4-(N,N-DIMETHYLCARBAMOYL)BENZENEBORONIC ACID

  • EINECS
  • CAS No. 850589-47-8
  • Density 1.33 g/cm3
  • Solubility
  • Melting Point 126-132℃
  • Formula C9H11BClNO3
  • Boiling Point 454.1 °C at 760 mmHg
  • Molecular Weight 227.455
  • Flash Point 228.5 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 850589-47-8 (3-CHLORO-4-(N,N-DIMETHYLCARBAMOYL)BENZENEBORONIC ACID)
  • Hazard Symbols IrritantXi
  • Synonyms Boronicacid, [3-chloro-4-[(dimethylamino)carbonyl]phenyl]- (9CI);(3-Chloro-4-(dimethylaminocarbonyl)phenyl)boronic acid;[3-Chloro-4-(dimethylcarbamoylcarbonyl)phenyl]boronic acid;
  • PSA 60.77000
  • LogP -0.27840

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

The systematic name of Boronic acid,B-[3-chloro-4-[(dimethylamino)carbonyl]phenyl]- is [3-chloro-4-(dimethylcarbamoyl)phenyl]boronic acid. With the CAS registry number 850589-47-8, it is also named as [3-Chloro-4-(dimethylcarbamoylcarbonyl)phenyl]boronic acid. The product's categories are Blocks; Boronic Acids; Carboxes. In addition, its molecular formula is C9H11BClNO3 and its molecular weight is 227.45.

The other characteristics of Boronic acid,B-[3-chloro-4-[(dimethylamino)carbonyl]phenyl]- can be summarized as: (1)ACD/LogP: 0.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.88; (4)ACD/LogD (pH 7.4): 0.12; (5)#H bond acceptors: 4; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 4; (8)Polar Surface Area: 60.77 Å2; (9)Index of Refraction: 1.569; (10)Molar Refractivity: 55.99 cm3; (11)Molar Volume: 170.9 cm3; (12)Polarizability: 22.19×10-24cm3; (13)Surface Tension: 51.9 dyne/cm; (14)Density: 1.33 g/cm3; (15)Flash Point: 228.5 °C; (16)Enthalpy of Vaporization: 75.2 kJ/mol; (17)Boiling Point: 454.1 °C at 760 mmHg; (18)Vapour Pressure: 4.88E-09 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: B(c1ccc(c(c1)Cl)C(=O)N(C)C)(O)O
(2)InChI: InChI=1/C9H11BClNO3/c1-12(2)9(13)7-4-3-6(10(14)15)5-8(7)11/h3-5,14-15H,1-2H3
(3)InChIKey: FRYXYHGYFIBOQR-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C9H11BClNO3/c1-12(2)9(13)7-4-3-6(10(14)15)5-8(7)11/h3-5,14-15H,1-2H3
(5)Std. InChIKey: FRYXYHGYFIBOQR-UHFFFAOYSA-N

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