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1、ThisisanopenaccessarticlepublishedunderanACSAuthorChoiceLicense,whichpermitscopyingandredistributionofthearticleoranyadaptationsfornon-commercialpurposes.Articlepubs.acs.org/OPRDNMRChemicalShiftsofTraceImpurities:IndustriallyPreferredSolventsUsedinProce
2、ssandGreenChemistryNicholasR.Babij,ElizabethO.McCusker,GregoryT.Whiteker,*BelginCanturk,NakyenChoy,LawrenceC.Creemer,CarlV.DeAmicis,NicoleM.Hewlett,PeterL.Johnson,JamesA.Knobelsdorf,FangzhengLi,BethA.Lorsbach,BenjaminM.Nugent,SarahJ.Ryan,MichelleR.Smith
3、,andQiangYangProcessChemistry,DowAgroSciences,9330ZionsvilleRd.,Indianapolis,Indiana46268,UnitedStates*SSupportingInformationABSTRACT:The1Hand13CNMRchemicalshiftsof48industriallypreferredsolventsinsixcommonlyuseddeuteratedNMRsolvents(CDCl3,acetone-d6,DM
4、SO-d6,acetonitrile-d3,methanol-d4,andD2O)arereported.ThisworksupplementsthecompilationofNMRdatapublishedbyGottlieb,Kotlyar,andNudelman(J.Org.Chem.1997,62,7512)byprovidingspectralparametersforsolventsthatwerenotcommonlyutilizedatthetimeoftheiroriginalrep
5、ort.Dataarespecificallyincludedforsolvents,suchas2-Me-THF,n-heptane,andiso-propylacetate,whicharebeingusedmorefrequentlyasthechemicalindustryaimstoadoptgreener,safer,andmoresustainablesolvents.Thesespectraltablessimplifytheidentificationofthesesolventsasi
6、mpuritiesinNMRspectrafollowingtheiruseinsynthesisandworkupprotocols.■INTRODUCTIONhavehigherflashpoints,makingthemmoreamenabletochemicalprocesses.Oneshortcoming,however,isthatthisOverthepastdecade,therehasbeenanincreasingfocusonthereducedvolatilitycanmake
7、theremovalofresidualamountsofapplicationofgreenchemistryprinciplesthroughoutthethesesolventsmoredifficult.Inaddition,thestructuresofmanychemicalindustry.AkeycomponentinthedevelopmentofofthesepreferredsolventsgiverisetocomplexNMRspectrasustainablechemicalp
8、rocessesissolvent,whichconstitutesthatcomplicatetheassignmentofminorimpurityresonances.approximatelyhalfofthemassusedinthemanufactureofactiveingredients.1FurtheremphasizingtheimportanceofTosimplifytheidentificationofthesesolventsi
