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15679-25-1

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Basic Information
CAS No.: 15679-25-1
Name: 4,5-DIMETHYLPYRENE
Article Data: 4
Molecular Structure:
Molecular Structure of 15679-25-1 (4,5-DIMETHYLPYRENE)
Formula: C18H14
Molecular Weight: 230.309
Synonyms: 4,5-DIMETHYLPYRENE
Density: 1.183 g/cm3
Melting Point: 210.5-211.5 °C
Boiling Point: 406.6 °C at 760 mmHg
Flash Point: 191.5 °C
PSA: 0.00000
LogP: 5.20080
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    4,5-DIMETHYLPYRENE

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Specification

The Pyrene, 4,5-dimethyl- is an organic compound with the formula C18H14. The systematic name of this chemical is 1,2-dimethylpyrene. With the CAS registry number 15679-25-1, it is also named as Dimethylpyrene.

Physical properties about Pyrene, 4,5-dimethyl- are: (1)ACD/LogP: 6.09; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.09; (4)ACD/LogD (pH 7.4): 6.09; (5)ACD/BCF (pH 5.5): 25074.89; (6)ACD/BCF (pH 7.4): 25074.89; (7)ACD/KOC (pH 5.5): 49041.17; (8)ACD/KOC (pH 7.4): 49041.17; (9)Index of Refraction: 1.786; (10)Molar Refractivity: 82.11 cm3; (11)Molar Volume: 194.5 cm3; (12)Polarizability: 32.55×10-24cm3; (13)Surface Tension: 53 dyne/cm; (14)Density: 1.183 g/cm3; (15)Flash Point: 191.5 °C; (16)Enthalpy of Vaporization: 63.27 kJ/mol; (17)Boiling Point: 406.6 °C at 760 mmHg; (18)Vapour Pressure: 1.89E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c3ccc2ccc1c(c(cc4c1c2c3cc4)C)C
(2)InChI: InChI=1/C18H14/c1-11-10-15-7-6-13-4-3-5-14-8-9-16(12(11)2)18(15)17(13)14/h3-10H,1-2H3
(3)InChIKey: UOUUKBKHBOFSJV-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C18H14/c1-11-10-15-7-6-13-4-3-5-14-8-9-16(12(11)2)18(15)17(13)14/h3-10H,1-2H3
(5)Std. InChIKey: UOUUKBKHBOFSJV-UHFFFAOYSA-N