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1-Chloro-5-nitroisoquinoline

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  • Name 1-Chloro-5-nitroisoquinoline
  • EINECSN/A
  • CAS No. 58142-97-5
  • Density1.484 g/cm3
  • PSA58.71000
  • LogP3.31960
  • SolubilityN/A
  • Melting Point183-184 °C
  • FormulaC9H5ClN2O2
  • Boiling Point376.8 °C at 760 mmHg
  • Molecular Weight208.604
  • Flash Point181.7 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 58142-97-5 (1-chloro-5-nitro-isoquinoline)
  • Hazard SymbolsN/A
  • SynonymsN/A

1-Chloro-5-nitroisoquinoline Specification

The 1-Chloro-5-nitroisoquinoline has CAS registry number 58142-97-5. This chemical's molecular formula is C9H5ClN2O2 and molecular weight is 208.604. What's more, its systematic name is called 1-Chloro-5-nitroisoquinoline.

Physical properties about 1-Chloro-5-nitroisoquinoline are: (1)ACD/LogP: 2.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.36; (4)ACD/LogD (pH 7.4): 2.36; (5)ACD/BCF (pH 5.5): 36.48; (6)ACD/BCF (pH 7.4): 36.48; (7)ACD/KOC (pH 5.5): 456.83; (8)ACD/KOC (pH 7.4): 456.83; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 58.71 Å2; (13)Index of Refraction: 1.688; (14)Molar Refractivity: 53.62 cm3; (15)Molar Volume: 140.5 cm3; (16)Surface Tension: 63.3 dyne/cm; (17)Density: 1.484 g/cm3; (18)Flash Point: 181.7 °C; (19)Enthalpy of Vaporization: 60 kJ/mol; (20)Boiling Point: 376.8 °C at 760 mmHg; (21)Vapour Pressure: 1.53E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c2c1ccnc(Cl)c1ccc2
(2) InChI: InChI=1/C9H5ClN2O2/c10-9-7-2-1-3-8(12(13)14)6(7)4-5-11-9/h1-5H
(3) InChIKey: ABMIIJPKPFSMLK-UHFFFAOYAZ

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