Cas no 850568-67-1 (4-(2-Cyanopropan-2-yl)phenylboronic acid)

4-(2-Cyanopropan-2-yl)phenylboronic acid structure
850568-67-1 structure
Product Name:4-(2-Cyanopropan-2-yl)phenylboronic acid
CAS No:850568-67-1
MF:C10H12BNO2
MW:189.018782615662
MDL:MFCD06659832
CID:719867
PubChem ID:44119324
Update Time:2024-12-09

4-(2-Cyanopropan-2-yl)phenylboronic acid Chemical and Physical Properties

Names and Identifiers

    • 2-(4-Boronophenyl)-2-methylpropanenitrile
    • 4-(2-Cyano-2-propyl)benzeneboronic acid
    • [4-(1-Cyano-1-methylethyl)phenyl]boronic acid
    • [4-(2-cyanopropan-2-yl)phenyl]boronic acid
    • 4-(2-Cyanopropan-2-yl)phenylboronic acid
    • Boronic acid, B-[4-(1-cyano-1-methylethyl)phenyl]-
    • B-[4-(1-Cyano-1-methylethyl)phenyl]boronic acid (ACI)
    • Boronic acid, [4-(1-cyano-1-methylethyl)phenyl]- (9CI)
    • 4-(2-Cyanopropan-2-yl)benzeneboronic acid
    • 4-(1-cyano-1-methylethyl)phenyl boronic acid
    • MFCD06659832
    • DTXSID80657137
    • CS-0169774
    • BORONIC ACID, [4-(1-CYANO-1-METHYLETHYL)PHENYL]-
    • AKOS005173705
    • 4-(2-CYANOPROP-2-YL)BENZENEBORONIC ACID
    • BNXBFDTWYHAEIR-UHFFFAOYSA-N
    • 2-(4-boronophenyl)-2-methylpropanenitrile, AldrichCPR
    • EN300-3194989
    • AB26429
    • 4-(1-cyano-1-methylethyl)phenylboronic acid
    • PS-9540
    • AT12699
    • 850568-67-1
    • (4-(2-cyanopropan-2-yl)phenyl)boronic acid
    • SCHEMBL724991
    • ALBB-012224
    • [4-(1cyano-1-methylethyl)phenyl]boronic acid
    • MDL： MFCD06659832
    • Inchi： 1S/C10H12BNO2/c1-10(2,7-12)8-3-5-9(6-4-8)11(13)14/h3-6,13-14H,1-2H3
    • InChI Key： BNXBFDTWYHAEIR-UHFFFAOYSA-N
    • SMILES： N#CC(C)(C)C1C=CC(B(O)O)=CC=1

Computed Properties

  • Exact Mass: 189.09600
  • Monoisotopic Mass: 189.0961088 g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 2
  • Complexity: 236
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Molecular Weight: 189.02
  • Topological Polar Surface Area: 64.2?2

Experimental Properties

  • Color/Form: NA
  • Density: Not available
  • Melting Point: 146-148
  • Boiling Point: Not available
  • Flash Point: Not available
  • Refractive Index: 1.532
  • Water Partition Coefficient: Soluble in water. [9 g/100 mL (20°C)]
  • PSA: 64.25000
  • LogP: 0.16758

4-(2-Cyanopropan-2-yl)phenylboronic acid Security Information

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4-(2-Cyanopropan-2-yl)phenylboronic acid Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Butyllithium Solvents: Tetrahydrofuran ;  1 h, -78 °C
1.2 Reagents: Trimethyl borate ;  -78 °C → rt
Reference
Metabolically Stable tert-Butyl Replacement
Barnes-Seeman, David; Jain, Monish; Bell, Leslie; Ferreira, Suzie; Cohen, Scott; et al, ACS Medicinal Chemistry Letters, 2013, 4(6), 514-516

4-(2-Cyanopropan-2-yl)phenylboronic acid Raw materials

4-(2-Cyanopropan-2-yl)phenylboronic acid Preparation Products

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