Fluoranthene CAS NO.206-44-0

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1. Introduction of Fluoranthene

Fluoranthene is a polycyclic aromatic hydrocarbon (PAH) consisting of a naphthalene and a benzene unit connected by a five-membered ring. It is a member of the class of PAHs known as non-alternant PAHs because it has rings other than those with six carbon atoms. It is a structural isomer of the alternant PAH pyrene. It is not as thermodynamically stable as pyrene because its electrons cannot resonate throughout the complete structure like the corresponding ones in pyrene.

Fluoranthene is found in many combustion products, along with other PAHs. Its presence is an indicator of less efficient or lower-temperature combustion, since non-alternant PAHs are less preferred in formation than alternant PAHs. Fluoranthene is one of the U.S. Environmental Protection Agency's 16 priority pollutant PAHs. Fluoranthene has been classified by the International Agency for Research on Cancer as a group 3 carcinogen, "not classifiable as to its carcinogenicity to humans" , however it was found to possess carcinogenic properties in case of newborn mice according to short-term lung tumor assay (Busby et al., 1984).

Fluoranthene has been isolated from coal tar pitch. Its name is derived from its fluorescence under UV light.

2. Properties of Fluoranthene

ACD/LogP: 5.004 # of Rule of 5 Violations: 1
ACD/LogD (pH 5.5): 5.00 ACD/LogD (pH 7.4): 5.00
ACD/BCF (pH 5.5): 3739.36 ACD/BCF (pH 7.4): 3739.36
ACD/KOC (pH 5.5): 12560.35 ACD/KOC (pH 7.4): 12560.35
Polar Surface Area: 0 ?2 Index of Refraction: 1.852 Molar Refractivity: 72.464 cm3
Molar Volume: 161.978 cm3 Polarizability: 28.727 10-24cm3
Surface Tension: 59.4039993286133 dyne/cm Density: 1.249 g/cm3
Flash Point: 168.375 °C Enthalpy of Vaporization: 59.804 kJ/mol
Boiling Point: 374.998 °C at 760 mmHg

3. Structure descriptors of Fluoranthene

SMILES:c1ccc-2c(c1)-c3cccc4c3c2ccc4

Std. InChI:InChI=1S/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H

Std. InChIKey:GVEPBJHOBDJJJI-UHFFFAOYSA-N