Coronene - CAS 191-07-1

Catalog:	BB014782
Product Name:	Coronene
CAS:	191-07-1
Synonyms:	coronene

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Computed Properties

IUPAC Name:	coronene
Description:	Coronene (CAS# 191-07-1) is a polycyclic aromatic hydrocarbon found in smoked fish and was examined for potential toxic and carcinogenic effects.
Molecular Weight:	300.35
Molecular Formula:	C24H12
Canonical SMILES:	C1=CC2=C3C4=C1C=CC5=C4C6=C(C=C5)C=CC7=C6C3=C(C=C2)C=C7
InChI:	InChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H
InChI Key:	VPUGDVKSAQVFFS-UHFFFAOYSA-N
Boiling Point:	525 ℃
Melting Point:	438-440 ℃
Purity:	> 95.0 % (GC)
Density:	1.467 g/cm³
Appearance:	Yellow to yellow-gold powder or fibrous powder
Storage:	2-8 ℃
MDL:	MFCD00004134
LogP:	6.91920

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PMID	Publication Date	Title	Journal
29094189	20180201	Comparative developmental toxicity of a comprehensive suite of polycyclic aromatic hydrocarbons	Archives of toxicology
23061521	20121031	Hexathienocoronenes: synthesis and self-organization	Journal of the American Chemical Society
23009181	20121024	A benchmark comparison of σ/σ and π/π dispersion: the dimers of naphthalene and decalin, and coronene and perhydrocoronene	Journal of the American Chemical Society
22962659	20121018	On the aromatic stabilization of benzenoid hydrocarbons	Chemical communications (Cambridge, England)
22994485	20121018	Effect of fluorine substitution on the aromaticity of polycyclic hydrocarbons	The journal of physical chemistry. A

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GHS Hazard Statement:	H371 (92.31%): May cause damage to organs [Warning Specific target organ toxicity, single exposure]
Precautionary Statement:	P264 : Wash skin thoroughly after handling.P280 : Wear protective gloves/ eye protection/ face protection.P337 + P313 : If eye irritation persists: Get medical advice/ attention.P305 + P351 + P338 : IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.P302 + P352 : IF ON SKIN: Wash with plenty of soap and water.P332 + P313 : If skin irritation occurs: Get medical advice/ attention.P362 : Take off contaminated clothing and wash before reuse.
Signal Word:	Warning

Complexity:	376
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	300.093900383
Formal Charge:	0
Heavy Atom Count:	24
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	300.093900383
Rotatable Bond Count:	0
Topological Polar Surface Area:	0
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	7.2