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Basic Information
CAS No.: 13119-86-3
Name: 1-METHYLCORONENE
Article Data: 2
Molecular Structure:
Molecular Structure of 13119-86-3 (1-METHYLCORONENE)
Formula: C25H14
Molecular Weight: 314.386
Synonyms: Coronene,methyl- (9CI);1-Methylcoronene;Methylcoronene;
Density: 1.422 g/cm3
Boiling Point: 536.1 °C at 760 mmHg
Flash Point: 272.5 °C
PSA: 0.00000
LogP: 7.22760
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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