Product Name

  • Name

    Isoquinoline,1,3-dibromo-

  • EINECS
  • CAS No. 53987-60-3
  • Article Data2
  • CAS DataBase
  • Density 1.923 g/cm3
  • Solubility
  • Melting Point
  • Formula C9H5Br2N
  • Boiling Point 370.9 °C at 760 mmHg
  • Molecular Weight 286.953
  • Flash Point 178.1 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 53987-60-3 (Isoquinoline,1,3-dibromo-)
  • Hazard Symbols
  • Synonyms 1,3-dibromo-isoquinoline;1,3-Dibromisochinolin;isoquinoline,1,3-dibromo;
  • PSA 12.89000
  • LogP 3.75980

Isoquinoline,1,3-dibromo- Specification

The Isoquinoline,1,3-dibromo-, has the CAS registry number 53987-60-3. This chemical's molecular formula is C9H5Br2N and its molecular weight is 286.95. What's more, 1,3-Dibromoisoquinoline is the IUPAC name of Isoquinoline,1,3-dibromo-. 

Physical properties about Isoquinoline,1,3-dibromo- are: (1)ACD/LogP: 3.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.52; (4)ACD/LogD (pH 7.4): 3.52; (5)ACD/BCF (pH 5.5): 278.79; (6)ACD/BCF (pH 7.4): 278.79; (7)ACD/KOC (pH 5.5): 1958.57; (8)ACD/KOC (pH 7.4): 1958.57; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 12.89 Å2; (13)Index of Refraction: 1.698; (14)Molar Refractivity: 57.56 cm3; (15)Molar Volume: 149.1 cm3; (16)Polarizability: 22.82×10-24 cm3; (17)Surface Tension: 55 dyne/cm; (18)Density: 1.923 g/cm3; (19)Flash Point: 178.1 °C; (20)Enthalpy of Vaporization: 59.35 kJ/mol; (21)Boiling Point: 370.9 °C at 760 mmHg; (22)Vapour Pressure: 2.29×10-5 mmHg at 25 °C.

You can still convert the following data into molecular structure:
(1) SMILES: Brc2nc(Br)cc1c2cccc1
(2) InChI: InChI=1/C9H5Br2N/c10-8-5-6-3-1-2-4-7(6)9(11)12-8/h1-5H
(3) InChIKey: JXDSEHLVLUASEI-UHFFFAOYAA

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