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Coronene, 1-methyl-

  • Name Coronene, 1-methyl-
  • EINECSN/A
  • CAS No. 13119-86-3
  • Density1.422 g/cm3
  • PSA0.00000
  • LogP7.22760
  • SolubilityN/A
  • Melting PointN/A
  • FormulaC25H14
  • Boiling Point536.1 °C at 760 mmHg
  • Molecular Weight314.386
  • Flash Point272.5 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 13119-86-3 (1-METHYLCORONENE)
  • Hazard SymbolsN/A
  • SynonymsN/A
  • Article Data2

Coronene, 1-methyl- Specification

The Coronene, 1-methyl-, with the CAS registry number 13119-86-3, is also known as Methylcoronene. This chemical's molecular formula is C25H14 and molecular weight is 314.37866. Its IUPAC name is called 1-methylcoronene.

Physical properties of Coronene, 1-methyl-: (1)ACD/LogP: 7.84; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.84; (4)ACD/LogD (pH 7.4): 7.84; (5)ACD/BCF (pH 5.5): 539065.19; (6)ACD/BCF (pH 7.4): 539065.19; (7)ACD/KOC (pH 5.5): 440838.94; (8)ACD/KOC (pH 7.4): 440838.94; (9)Index of Refraction: 2.079; (10)Molar Refractivity: 116.18 cm3; (11)Molar Volume: 220.9 cm3; (12)Surface Tension: 79.8 dyne/cm; (13)Density: 1.422 g/cm3; (14)Flash Point: 272.5 °C; (15)Enthalpy of Vaporization: 78.22 kJ/mol; (16)Boiling Point: 536.1 °C at 760 mmHg; (17)Vapour Pressure: 5.04E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=C2C=CC3=C4C2=C5C(=C1)C=CC6=C5C7=C(C=CC(=C74)C=C3)C=C6
(2)InChI: InChI=1S/C25H14/c1-13-12-18-9-8-16-5-3-14-2-4-15-6-7-17-10-11-19(13)25-23(17)21(15)20(14)22(16)24(18)25/h2-12H,1H3
(3)InChIKey: NYAQPDBIWGCXLE-UHFFFAOYSA-N

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