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1-(Bromoacetyl)pyrene

  • Name 1-(Bromoacetyl)pyrene
  • EINECSN/A
  • CAS No. 80480-15-5
  • Density1.563 g/cm3
  • PSA17.07000
  • LogP5.16160
  • SolubilityN/A
  • Melting Point129-131 °C(lit.)
  • FormulaC18H11BrO
  • Boiling Point476.7 °C at 760 mmHg
  • Molecular Weight323.189
  • Flash Point109.3 °C
  • Transport InformationN/A
  • AppearanceYELLOW TO ORANGE TO BROWN POWDER, CRYSTALS
  • Safety22-26-36/37/39-45
  • Risk Codes34
  • Molecular Structure
    Molecular Structure of 80480-15-5 (1-(Bromoacetyl)pyrene)
  • Hazard SymbolsCorrosiveC
  • SynonymsCorrosiveC
  • Article Data8

1-(Bromoacetyl)pyrene Specification

The Ethanone,2-bromo-1-(1-pyrenyl)- is an organic compound with the formula C18H11BrO. The systematic name of this chemical is 2-bromo-1-(pyren-1-yl)ethanone. With the CAS registry number 80480-15-5, it is also named as 1-bromoacetylpyrene. The product's categories are C15 to C38; Carbonyl Compounds; Ketones.

Physical properties about Ethanone,2-bromo-1-(1-pyrenyl)- are: (1)ACD/LogP: 5.14; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.14; (4)ACD/LogD (pH 7.4): 5.14; (5)ACD/BCF (pH 5.5): 4770.52; (6)ACD/BCF (pH 7.4): 4770.52; (7)ACD/KOC (pH 5.5): 14952.36; (8)ACD/KOC (pH 7.4): 14952.36; (9)#H bond acceptors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 17.07 Å2; (12)Index of Refraction: 1.823; (13)Molar Refractivity: 90.22 cm3; (14)Molar Volume: 206.6 cm3; (15)Polarizability: 35.76×10-24cm3; (16)Surface Tension: 65 dyne/cm; (17)Density: 1.563 g/cm3; (18)Flash Point: 109.3 °C; (19)Enthalpy of Vaporization: 74.05 kJ/mol; (20)Boiling Point: 476.7 °C at 760 mmHg; (21)Vapour Pressure: 2.98E-09 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-pyren-1-yl-ethanone. This reaction will need reagent Br2. The yield is about 57%.

Uses of Ethanone,2-bromo-1-(1-pyrenyl)-: it can be used to produce 3,4-Dihydrocyclopenta (cd) pyren-3-on. It will need solvent CCl4 with reaction time of 3 hours. The yield is about 43%.

When you are using this chemical, please be cautious about it as the following:
This chemical can cause burns. When you are using it, wear suitable gloves and eye/face protection and do not breathe dust. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: BrCC(=O)c4ccc2ccc1cccc3c1c2c4cc3
(2)InChI: InChI=1/C18H11BrO/c19-10-16(20)14-8-6-13-5-4-11-2-1-3-12-7-9-15(14)18(13)17(11)12/h1-9H,10H2
(3)InChIKey: KAEDEGFCOPIKKM-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C18H11BrO/c19-10-16(20)14-8-6-13-5-4-11-2-1-3-12-7-9-15(14)18(13)17(11)12/h1-9H,10H2
(5)Std. InChIKey: KAEDEGFCOPIKKM-UHFFFAOYSA-N

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