4-Ethyltoluene - CAS 622-96-8

Catalog:	BB031512
Product Name:	4-Ethyltoluene
CAS:	622-96-8
Synonyms:	1-ethyl-4-methylbenzene

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Computed Properties

IUPAC Name:	1-ethyl-4-methylbenzene
Description:	4-Ethyltoluene (CAS# 622-96-8) is a useful research chemical compound.
Molecular Weight:	120.19
Molecular Formula:	C9H12
Canonical SMILES:	CCC1=CC=C(C=C1)C
InChI:	InChI=1S/C9H12/c1-3-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
InChI Key:	JRLPEMVDPFPYPJ-UHFFFAOYSA-N
Boiling Point:	162 °C
Density:	0.86 g/cm³
Appearance:	Liquid
MDL:	MFCD00009263
LogP:	2.55740
Vapor Pressure:	3.0 [mmHg]

Publication Number	Title	Priority Date
WO-2021182152-A1	(poly)alkylene-glycol-containing compound	20200312
CN-110862292-A	Preparation method of 1-aryl-1, 2-dibromoethane	20191119
CN-110862292-B	Preparation method of 1-aryl-1, 2-dibromoethane	20191119
CN-110204411-A	The production system and method that one kind is comprehensively utilized for the anti-carbon and waste water, waste heat of alkene (ether) aldehyde vapor phase method synthesis isoprene	20190719
WO-2020241734-A1	(poly)alkylene glycol-containing compound	20190531

PMID	Publication Date	Title	Journal
22785253	20120921	Glyphosate and ATP binding by mononuclear Zn(II) complexes with non-symmetric ditopic polyamine ligands	Dalton transactions (Cambridge, England : 2003)
22587759	20120515	Measurement of volatile organic compounds emitted in libraries and archives: an inferential indicator of paper decay?	Chemistry Central journal
22401424	20120307	Coarse-grain model of the benzene ring with para-substituents in the molecule	The Journal of chemical physics
21675733	20110718	Relationship between the thermally induced reorientations of aromatic solvate molecules in Cu(hfac)2-nitroxide breathing crystals and the character of the magnetic anomaly	Inorganic chemistry
19006379	20081211	Triazine compounds as antagonists at Bv8-prokineticin receptors	Journal of medicinal chemistry

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GHS Hazard Statement:	H226 (92.16%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P280, P301+P310, P303+P361+P353, P331, P370+P378, P403+P235, P405, and P501
Signal Word:	Danger

Complexity:	68.1
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	120.093900383
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	120.093900383
Rotatable Bond Count:	1
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.6