3-Phenyltoluene - CAS 643-93-6

Catalog:	BB032457
Product Name:	3-Phenyltoluene
CAS:	643-93-6
Synonyms:	1-methyl-3-phenylbenzene

Technical Data

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Computed Properties

IUPAC Name:	1-methyl-3-phenylbenzene
Description:	3-Phenyltoluene (CAS# 643-93-6) is a useful reagent for organic and pharmaceutical synthesis.
Molecular Weight:	168.23
Molecular Formula:	C13H12
Canonical SMILES:	CC1=CC=CC(=C1)C2=CC=CC=C2
InChI:	InChI=1S/C13H12/c1-11-6-5-9-13(10-11)12-7-3-2-4-8-12/h2-10H,1H3
InChI Key:	NPDIDUXTRAITDE-UHFFFAOYSA-N
Boiling Point:	272 °C
Density:	1.018 g/cm³
Appearance:	Liquid
MDL:	MFCD00008533
LogP:	3.66200
Vapor Pressure:	0.00796 [mmHg]

Publication Number	Title	Priority Date
US-2015364700-A1	Antiaromatic compound and organic light-emitting device including the same	20140613
US-2015364705-A1	Amine-based compound and organic light-emitting device including the same	20140613
US-2015364693-A1	Organic light-emitting device	20140611
WO-2015185361-A1	Method for purification of benzoic acid	20140602
WO-2015174640-A1	Compound, organic optoelectronic element comprising same and display device thereof	20140513

PMID	Publication Date	Title	Journal
22008292	20111018	Degradation of insecticides used for indoor spraying in malaria control and possible solutions	Malaria journal
21107368	20101201	An efficient organocatalytic method for constructing biaryls through aromatic C-H activation	Nature chemistry
18644602	20080822	Determination of aromatic and polycyclic aromatic hydrocarbons in gasoline using programmed temperature vaporization-gas chromatography-mass spectrometry	Journal of chromatography. A
17063639	20060101	Evaluation of anti-inflammatory and analgesic activity of a new class of biphenyl analogs in animal models of inflammation	Arzneimittel-Forschung
12872920	20030501	Chemical composition of the essential oils of two Chinese endemic Meconopsis species	Zeitschrift fur Naturforschung. C, Journal of biosciences

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Complexity:	144
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	168.093900383
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	168.093900383
Rotatable Bond Count:	1
Topological Polar Surface Area:	0
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.9