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2-Bromo-1-(3,4-dihydro-2h-1,5-benzodioxepin-7-yl)ethan-1-one

  • Name 2-Bromo-1-(3,4-dihydro-2h-1,5-benzodioxepin-7-yl)ethan-1-one
  • EINECSN/A
  • CAS No. 35970-34-4
  • Density1.5 g/cm3
  • PSA35.53000
  • LogP2.42550
  • SolubilityN/A
  • Melting Point73-75 °C
  • FormulaC11H11BrO3
  • Boiling Point373.8 °C at 760 mmHg
  • Molecular Weight271.111
  • Flash Point179.8 °C
  • Transport InformationUN 1759
  • AppearanceN/A
  • Safety26-36/37/39
  • Risk Codes36/37/38
  • Molecular Structure
    Molecular Structure of 35970-34-4 (2-BROMO-1-(3,4-DIHYDRO-2H-1,5-BENZODIOXEPIN-7-YL)ETHAN-1-ONE)
  • Hazard SymbolsCorrosiveC
  • SynonymsCorrosiveC
  • Article Data2

2-Bromo-1-(3,4-dihydro-2h-1,5-benzodioxepin-7-yl)ethan-1-one Specification

The Ethanone,2-bromo-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-, with the CAS registry number 35970-34-4, has the systematic name and IUPAC name of 2-bromo-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone. It is a kind of corrosive chemical, and the molecular formula of the chemical is C11H11BrO3.

The characteristics of Ethanone,2-bromo-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)- are as followings: (1)ACD/LogP: 2.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.67; (4)ACD/LogD (pH 7.4): 2.67; (5)ACD/BCF (pH 5.5): 62.79; (6)ACD/BCF (pH 7.4): 62.79; (7)ACD/KOC (pH 5.5): 673.83; (8)ACD/KOC (pH 7.4): 673.83; (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: 1.57; (14)Molar Refractivity: 59.39 cm3; (15)Molar Volume: 180.7 cm3; (16)Polarizability: 23.54×10-24cm3; (17)Surface Tension: 49.6 dyne/cm; (18)Density: 1.499 g/cm3; (19)Flash Point: 179.8 °C; (20)Enthalpy of Vaporization: 62.11 kJ/mol; (21)Boiling Point: 373.8 °C at 760 mmHg; (22)Vapour Pressure: 8.76E-06 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: BrCC(=O)c2cc1OCCCOc1cc2
(2)InChI: InChI=1/C11H11BrO3/c12-7-9(13)8-2-3-10-11(6-8)15-5-1-4-14-10/h2-3,6H,1,4-5,7H2
(3)InChIKey: YJSZSLGVTLSCRU-UHFFFAOYAK

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