4-(Methylsulfonyl)toluene - CAS 3185-99-7

Catalog:	BB021076
Product Name:	4-(Methylsulfonyl)toluene
CAS:	3185-99-7
Synonyms:	1-methyl-4-methylsulfonylbenzene

Technical Data

Safety and Hazards

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Computed Properties

IUPAC Name:	1-methyl-4-methylsulfonylbenzene
Description:	4-(Methylsulfonyl)toluene (CAS# 3185-99-7) is a useful research chemical.
Molecular Weight:	170.23
Molecular Formula:	C8H10O2S
Canonical SMILES:	CC1=CC=C(C=C1)S(=O)(=O)C
InChI:	InChI=1S/C8H10O2S/c1-7-3-5-8(6-4-7)11(2,9)10/h3-6H,1-2H3
InChI Key:	YYDNBUBMBZRNQQ-UHFFFAOYSA-N
Boiling Point:	311.7 °C
Density:	1.154 g/cm³
Appearance:	Solid
MDL:	MFCD00014742
LogP:	2.47930

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PMID	Publication Date	Title	Journal
21986257	20120401	Role of iodine in the toxicity of diiodomethyl-p-tolylsulfone (DIMPTS) in rats: ADME	Regulatory toxicology and pharmacology : RTP
22051157	20120401	Role of iodine in diiodomethyl-p-tolylsulfone induced reproductive toxicity in rats: proposed mode of action	Regulatory toxicology and pharmacology : RTP
22412466	20120301	[μ-Bis(diphenyl-phosphan-yl)methane]-tricarbon-yl(μ-p-toluene-sulfonyl-meth-yl isocyanato)(triphenyl-phosphane)ironplatinum(Fe-Pt)	Acta crystallographica. Section E, Structure reports online
19883083	20091126	4-Pregnen-21-ol-3,20-dione-21-(4-bromobenzenesulfonate) (NSC 88915) and related novel steroid derivatives as tyrosyl-DNA phosphodiesterase (Tdp1) inhibitors	Journal of medicinal chemistry
21578488	20091028	1-Benzyl-6,8-dimethyl-4-phenyl-2-tosyl-1,2,3,3a,4,6,7,8,9,9b-deca-hydro-pyrrolo[3,4-c]pyrano[6,5-d]pyrimidine-7,9-dione	Acta crystallographica. Section E, Structure reports online

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[1879-16-9]
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[21124-33-4]
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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+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	205
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	170.04015073
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	170.04015073
Rotatable Bond Count:	1
Topological Polar Surface Area:	42.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2