7-Methylbenzo[a]pyrene - CAS 63041-77-0

Catalog:	BB031963
Product Name:	7-Methylbenzo[a]pyrene
CAS:	63041-77-0
Synonyms:	7-methylbenzo[a]pyrene

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Computed Properties

IUPAC Name:	7-methylbenzo[a]pyrene
Description:	7-Methylbenzo[a]pyrene (CAS# 63041-77-0 ) is a useful research chemical.
Molecular Weight:	266.34
Molecular Formula:	C21H14
Canonical SMILES:	CC1=CC=CC2=C1C=C3C=CC4=C5C3=C2C=CC5=CC=C4
InChI:	InChI=1S/C21H14/c1-13-4-2-7-17-18-11-10-15-6-3-5-14-8-9-16(12-19(13)17)21(18)20(14)15/h2-12H,1H3
InChI Key:	PYVWGNPFWVQISD-UHFFFAOYSA-N
Melting Point:	219-220 ℃(lit.)
Purity:	95 %
MDL:	MFCD00028971
LogP:	6.04560

Publication Number	Title	Priority Date
WO-2021187056-A1	Method for producing plate denture, curable stereolithographic composition, and plate denture production kit	20200317
EP-3253583-A1	Thermal management films containing phase change materials	20150204
EP-3254331-A1	Systems, structures and materials for electrochemical device thermal management	20150204
JP-2018507773-A	Thermal management film containing phase change material	20150204
JP-2018514052-A	Systems, structures and materials for thermal management of electrochemical devices	20150204

PMID	Publication Date	Title	Journal
11399192	20010618	Spiral, herringbone, and triple-decker silver(I) complexes of benzopyrene derivatives assembled through eta(2)-coordination	Inorganic chemistry

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, and P501
Signal Word:	Warning

Complexity:	399
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	266.109550447
Formal Charge:	0
Heavy Atom Count:	21
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	266.109550447
Rotatable Bond Count:	0
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	6.9