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1-(Benzo[d][1,3]dioxol-5-yl)-2-bromopropan-1-one

  • Name 1-(Benzo[d][1,3]dioxol-5-yl)-2-bromopropan-1-one
  • EINECSN/A
  • CAS No. 52190-28-0
  • Density1.585 g/cm3
  • PSA35.53000
  • LogP2.38140
  • SolubilityN/A
  • Melting PointN/A
  • FormulaC10H9BrO3
  • Boiling Point345.673 °C at 760 mmHg
  • Molecular Weight257.084
  • Flash Point162.857 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 52190-28-0 (1-(Benzo[d][1,3]dioxol-5-yl)-2-bromopropan-1-one)
  • Hazard SymbolsN/A
  • SynonymsN/A
  • Article Data9

1-(Benzo[d][1,3]dioxol-5-yl)-2-bromopropan-1-one Specification

The 1-(Benzo[d][1, 3]dioxol-5-yl)-2-bromopropan-1-one, with the CAS registry number 52190-28-0, is also known as 2-Bromo-3', 4'-(methylenedioxy)propiophenone. This chemical's molecular formula is C10H9BrO3 and molecular weight is 257.08. What's more, its systematic name is 1-(1, 3-Benzodioxol-5-yl)-2-bromopropan-1-one.

Physical properties about 1-(Benzo[d][1, 3]dioxol-5-yl)-2-bromopropan-1-one are: (1)ACD/LogP: 1.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 61; (6)ACD/BCF (pH 7.4): 61; (7)ACD/KOC (pH 5.5): 658; (8)ACD/KOC (pH 7.4): 658; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.59; (14)Molar Refractivity: 54.766 cm3; (15)Molar Volume: 162.207 cm3; (16)Polarizability: 21.711×10-24 cm3; (17)Surface Tension: 52.74 dyne/cm; (18)Density: 1.585 g/cm3; (19)Flash Point: 162.857 °C; (20)Enthalpy of Vaporization: 58.977 kJ/mol; (21)Boiling Point: 345.673 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: BrC(C(=O)c1ccc2OCOc2c1)C
(2) InChI: InChI=1S/C10H9BrO3/c1-6(11)10(12)7-2-3-8-9(4-7)14-5-13-8/h2-4,6H,5H2,1H3
(3) InChIKey: NTPQGLLTGPTOAA-UHFFFAOYSA-N

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