2-(Methylsulfonyl)benzonitrile - CAS 89942-56-3

Catalog:	BB039700
Product Name:	2-(Methylsulfonyl)benzonitrile
CAS:	89942-56-3
Synonyms:	2-methylsulfonylbenzonitrile; 2-methylsulfonylbenzonitrile

Technical Data

Patents

Computed Properties

IUPAC Name:	2-methylsulfonylbenzonitrile
Description:	2-(Methylsulfonyl)benzonitrile (CAS# 89942-56-3) is a useful research chemical.
Molecular Weight:	181.21
Molecular Formula:	C8H7NO2S
Canonical SMILES:	CS(=O)(=O)C1=CC=CC=C1C#N
InChI:	InChI=1S/C8H7NO2S/c1-12(10,11)8-5-3-2-4-7(8)6-9/h2-5H,1H3
InChI Key:	SLNZDFDPYBTIHA-UHFFFAOYSA-N
Boiling Point:	404.425 °C at 760 mmHg
Density:	1.33 g/cm³
LogP:	2.04258

Publication Number	Title	Priority Date
CN-109134321-A	A kind of preparation method of mesotrione intermediate	20181022
AU-2018317828-A1	Macrocyclic MCL-1 inhibitors and methods of use	20170815
AU-2018317836-A1	Macrocyclic MCL-1 inhibitors and methods of use	20170815
EP-3668503-A1	Macrocyclic mcl-1 inhibitors and methods of use	20170815
EP-3668504-A1	Macrocyclic mcl-1 inhibitors and methods of use	20170815

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Related Functional Groups

Nitrogen Compounds

[89908-23-6]
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[78056-67-4]
2-(1-Benzyl-4-piperidyl)acetonitrile
[1170836-29-9]
3-(1',3'-Dimethyl-5-(trifluoromethyl)-1'H,2H-[3,4'-bipyrazol]-2-yl)propanenitrile
[514801-07-1]
3-[(4-Chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]-4-methoxybenzaldehyde
[351-28-0]
3'-Fluoroacetanilide
[158387-00-9]
3-Oxo-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanenitrile

Complexity:	293
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	181.01974964
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	181.01974964
Rotatable Bond Count:	1
Topological Polar Surface Area:	66.3
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.9