630-580-1088 sales@ambeed.com
Structure Search

List Search MOL Search Structure Search

0
Chemistry
Asymmetric Synthesis >>Chiral Building BlocksChiral Catalysts, Chiral Ligands and Chiral ReagentsChiral Resolution ReagentsCatalysis Chemistry >>Achiral Crown LigandsC-H ActivationCarbon-Donor LigandsChiral Crown LigandsCross-CouplingCross-Coupling Using Transition Metal CatalystsDACH or Trost LigandsDiketone LigandsHydrogenationChemical Biology >>Conjugation ChemistryGlycoscienceLinkers and CrosslinkersNucleic Acid ChemistryPEGylation
Peptide ChemistryPhotolabile Protecting GroupHeterocyclic Building Blocks >>AcridinesAliphatic HeterocyclesAromatic HeterocyclesAzetidinesBenzimidazolesBenzisoxazolesBenzodioxansBenzofuransBenzothiazolesInorganic reagents >>Inorganic reagentOrganic Building Blocks >>Acyl ChloridesAlcoholsAldehydesAliphatic Chain HydrocarbonsAliphatic Cyclic Hydrocarbons
AlkenylsAlkylsAlkynylsAmidesOrganometallic Reagents >>Grignard ReagentsOrganoarsenicOrganobismuthOrganoboronOrganogermaniumOrganolithiumOrganomercuryOrganosiliconOrganotinSpecialty Synthesis >>Enzyme-Mediated SynthesisFluorous SynthesisIonic LiquidsSolid Supported SynthesisStains and Dyes >>
Acid DyesAzoic DyesBasic DyesDirect DyesDisperse DyesDye IntermediatesMordant DyesOil DyesOther Stains and DyesSynthetic Reagents >>Acids and BasesC-C Bond FormationC-X Bond Formation (Halogen)C-X Bond Formation (Non-Halogen)Chelation and Complexation CompoundsCondensation AgentsCouplingDehydrating ReagentsFluorination Reagent
Pharmaceutical Intermediates
Analgesics >>BenzhydrocodoneBicifadineCapsaicinCelecoxibDebio-0827DexamethasoneElagolix SodiumEsketamine HydrochlorideIbuprofen sodiumAnesthetics >>CiprofolEsketamine HydrochlorideFospropofol Fospropofol DisodiumLevobupivacaine RemimazolamRemimazolam BesilateRemimazolam besylateRopivacaineAnti-Addiction Agents >>Kakonein
Lofexidine HydrochlorideVarenicline Anti-inflammatory Agents >>ApremilastAsunaprevirATB-346 RelatedBalsalazide BaricitinibBencycloquidium BromideBudesonideCefiderocol Sulfate TosylateCeftaroline Fosamil AcetateAntibacterials >>AFN-1252 RelatedAlatrofloxacin Bedaquiline FumarateBesifloxacin BrilacidinCaspofungin AcetateCefiderocol Sulfate TosylateCefilavancinCeftaroline Fosamil
Anticonvulsants >>BrivaracetamCannabidiolEscitalopram OxalateEslicarbazepine Acetate RelatedFosphenytoinGabapentin EnacarbilJNJ-10234094LacosamideLevetiracetam RelatedAntidementia Agents >>Azeliragon RelatedDavunetideDonepezil HydrochlorideDonepezil RelatedEnsaculinFlorbetaben Flortaucipir F 18Flutemetamol IdalopirdineAntidepressants >>4-Chlorokynurenine
AgomelatineAgomelatine RelatedAllopregnanolone RelatedAmibegronAmitifadineAripiprazole RelatedBasimglurantBefloxatoneAntiemetics >>AprepitantAprepitant RelatedDolasetron RelatedDolasetron Mesylate HydrateFosaprepitant DimeglumineFosaprepitant RelatedOlanzapinePalonosetron RelatedPalonosetron HydrochlorideAntifungals >>Anidulafungin RelatedCabotegravirMore >>
Inhibitors/Agonists
ADC >>ADC LinkerADC Linker with PayloadADC ToxinAnti-infection >>3CLproAntibacterialAntifungalAntiparasiticAntiprotozoalAntiviralBVDVCMVDengue VirusApoptosis >>Apoptosis InducerBcl-2c-Mycc-RETC/EBPCARDCaspase
DAPKIAPAutophagy >>AutophagyLC3LRRK2LysosomemitoNEETPPTSPHKTFEBULKBiochemical Reagent >>Cationic & Neutral LipidsDendrimersDye ReagentIntermediate and OthersCell Cycle >>APCAurora KinaseBUBCasein Kinase
Cdc25CDKChkCRM1DHFRCytoskeleton >>ActinArp2/3 ComplexCytoplasmic dyneinDynaminFAKFilamin-AGap JunctionIntegrinMicrotubule/TubulinDNA Damage >>AP endonucleaseATAD5ATM/ATRBRCADNA Alkylator/CrosslinkerMore >>
Material Science
Aggregation-Induced Emission >>Other AIE BlocksTetraphenylethylene SeriesElectronic Materials >>Battery MaterialsDye-Sensitized Solar Cell (DSSC) MaterialsElectronic MaterialLiquid Crystal (LC) MaterialsMolecular ConductorsOrganic Light-Emitting Diode (OLED) MaterialsOrganic Solar Cell (OPV) MaterialsOrganic Transistor (OFET) MaterialsPerovskite Solar Cell (PSC) MaterialsMagnetic Materials >>Magnetic Ionic LiquidsMagnetic MaterialMagnetic Metal Complexes Organic Radicals Material Chemical Compounds >>Ligands for Functional Metal ComplexesLiquid Crystal (LC) Building BlocksPhthalocyanine Building BlocksPolymer and Macromolecule Semiconductor Building BlocksSmall Molecule Semiconductor Building BlocksSolubility Enhancing Reagents Supramolecular Host Materials MOF Ligands >>
Carboxylic MOF ligandsMOF ligands of nitrogenous carboxylic acidsNitrogen containing MOF ligandsOther MOF ligandsNanomaterials >>Carbon NanomaterialsCeramic MembranesDendrimersGold NanoparticlesIron Oxide NanoparticlesMaterials by ApplicationMesoporous MaterialsMetals and Metal AlloysNano Minerals: NanoclaysOLED Materials >>DopantHostHTMOLED IntermediatesOther OLED related materialsOLED Materials >>DopantHostHTMOther OLED related metarialsOptical Materials >>Coumarin Dyes
Cyanine and Squarylium DyesDCM DyesDipyrromethene DyesFluorescence MaterialsFluorescent ProbesHeat and Pressure Sensitive DyesNear-Infrared (NIR) DyesOrganic Non-Linear Optical (NLO) MaterialsOrganic monomer of COF >>Aldehyde based COF monomerAlkynyl COF monomerAmino COF monomerBoric acid COF monomerCyano COF monomerMultifunctional COF monomerOther COF monomerTriphene seriesOrganic Pigments >>Organic PigmentOther Materials >>Mateial OtherPolymer Science >>MonomersPolymer AdditivesPolymerization ReagentsPolymersResins
Life Science
ADC-linkers >>ADC-linkerAmino Acids >>Amino AcidAmino Acid DerivativesAnalytical Science >>Stable IsotopesAPIs >>API
DNA/RNA >>Nucleosides and NucleotidesEnzymes >>EnzymeOther Life Science >>CRISPR/Cas9eIFIRE1Neuronal Signaling
Sigma ReceptorPeptides >>PeptideStandard Substrates >>Standard SubstrateSteroids >>Other Steroids
Contact Us
Home Cart 0 Sign in  
X
Chemistry
Organic Building Blocks
Bromides
2-Iodo-4-(trifluoromethyl)benzyl bromide
Chemistry
Organic Building Blocks
Bromides
Trifluoromethyls Iodides Benzene Compounds

[ CAS No. 939758-31-3 ]

{[proInfo.proName]} ,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 939758-31-3
Chemical Structure| 939758-31-3
Chemical Structure| 939758-31-3
Structure of 939758-31-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Bulk Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

For Research Only 100K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 939758-31-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 939758-31-3 ]

SDS Specification
Alternatived Products of [ 939758-31-3 ]

Product Details of [ 939758-31-3 ]

CAS No. :939758-31-3 MDL No. :MFCD08543940
Formula : C8H5BrF3I Boiling Point : -
Linear Structure Formula :- InChI Key :DOHGQLWLCHNEKB-UHFFFAOYSA-N
M.W :364.93 Pubchem ID :16244091
Synonyms :

Calculated chemistry of [ 939758-31-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.0
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.59
Log Po/w (XLOGP3) : 4.01
Log Po/w (WLOGP) : 5.21
Log Po/w (MLOGP) : 4.94
Log Po/w (SILICOS-IT) : 4.82
Consensus Log Po/w : 4.31

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.84
Solubility : 0.00529 mg/ml ; 0.0000145 mol/l
Class : Moderately soluble
Log S (Ali) : -3.71
Solubility : 0.0708 mg/ml ; 0.000194 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.44
Solubility : 0.00132 mg/ml ; 0.00000363 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.33

Safety of [ 939758-31-3 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P280-P301+P310+P330+P331-P303+P361+P353+P310-P304+P340+P310-P305+P351+P338+P310-P363-P405-P501 UN#:3261
Hazard Statements:H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 939758-31-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 939758-31-3 ]

[ 939758-31-3 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 939758-31-3 ]
  • [ 105-53-3 ]
  • [ 1493854-15-1 ]
YieldReaction ConditionsOperation in experiment
Stage #1: diethyl malonate With sodium hydride In tetrahydrofuran at 0℃; for 1h; Stage #2: C8H5BrF3I In tetrahydrofuran at 20℃; for 3h;
Reference： [1]Yang, Wenqiang; Yan, Jiajie; Long, Yan; Zhang, Shasha; Liu, Jianguang; Zeng, Youlin; Cai, Qian [Organic Letters, 2013, vol. 15, # 23, p. 6022 - 6025]
  • 2
  • [ 939758-31-3 ]
  • [ 1493853-96-5 ]
  • (R)-(7-(trifluoromethyl)chroman-3-yl)methanol [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: sodium hydride / tetrahydrofuran / 1 h / 0 °C 1.2: 3 h / 20 °C 2.1: sodium tetrahydroborate / methanol; tetrahydrofuran / 4 h / 0 - 20 °C 3.1: C73H98P2; palladium diacetate; caesium carbonate / 1,4-dioxane / 15 h / 90 °C
Reference： [1]Yang, Wenqiang; Yan, Jiajie; Long, Yan; Zhang, Shasha; Liu, Jianguang; Zeng, Youlin; Cai, Qian [Organic Letters, 2013, vol. 15, # 23, p. 6022 - 6025]
  • 3
  • [ 939758-31-3 ]
  • [ 1493853-81-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: sodium hydride / tetrahydrofuran / 1 h / 0 °C 1.2: 3 h / 20 °C 2.1: sodium tetrahydroborate / methanol; tetrahydrofuran / 4 h / 0 - 20 °C
Reference： [1]Yang, Wenqiang; Yan, Jiajie; Long, Yan; Zhang, Shasha; Liu, Jianguang; Zeng, Youlin; Cai, Qian [Organic Letters, 2013, vol. 15, # 23, p. 6022 - 6025]
  • 4
  • [ 939758-31-3 ]
  • [ 109-77-3 ]
  • C19H10F6I2N2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate In acetonitrile at 80℃; for 3h;
Reference： [1]Liu, Jianguang; Tian, Yingying; Shi, Jialing; Zhang, Shasha; Cai, Qian [Angewandte Chemie - International Edition, 2015, vol. 54, # 37, p. 10917 - 10920][Angew. Chem., 2015, vol. 127, p. 11067 - 11070]
  • 5
  • [ 939758-31-3 ]
  • (S)-7,7'-bis(trifluoromethyl)-1H,1'H-3,3'-spirobi[quinoline]-2,2'(4H,4'H)-dione [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: potassium carbonate / acetonitrile / 3 h / 80 °C 2.1: dihydrogen peroxide / dimethyl sulfoxide; ethanol / 0.5 h / 0 °C 2.2: 20 °C 3.1: (1S,2S)-N,N’-dimethyl-1,2-di(naphthalen-1-yl)ethane-1,2-diamine; copper(l) iodide; caesium carbonate / acetonitrile / 24 h / 70 °C
Reference： [1]Liu, Jianguang; Tian, Yingying; Shi, Jialing; Zhang, Shasha; Cai, Qian [Angewandte Chemie - International Edition, 2015, vol. 54, # 37, p. 10917 - 10920][Angew. Chem., 2015, vol. 127, p. 11067 - 11070]
  • 6
  • [ 939758-31-3 ]
  • (S)-7,7'-bis(trifluoromethyl)-2,2',4,4'-tetrahydro-1H,1'H-3,3'-spirobi[quinoline] [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: potassium carbonate / acetonitrile / 3 h / 80 °C 2.1: dihydrogen peroxide / dimethyl sulfoxide; ethanol / 0.5 h / 0 °C 2.2: 20 °C 3.1: (1S,2S)-N,N’-dimethyl-1,2-di(naphthalen-1-yl)ethane-1,2-diamine; copper(l) iodide; caesium carbonate / acetonitrile / 24 h / 70 °C 4.1: reducing agent / tetrahydrofuran / 3 h / 65 °C
Reference： [1]Liu, Jianguang; Tian, Yingying; Shi, Jialing; Zhang, Shasha; Cai, Qian [Angewandte Chemie - International Edition, 2015, vol. 54, # 37, p. 10917 - 10920][Angew. Chem., 2015, vol. 127, p. 11067 - 11070]
  • 7
  • [ 939758-31-3 ]
  • 2,2-bis(2-iodo-4-(trifluoromethyl)benzyl)malonamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: potassium carbonate / acetonitrile / 3 h / 80 °C 2.1: dihydrogen peroxide / dimethyl sulfoxide; ethanol / 0.5 h / 0 °C 2.2: 20 °C
Reference： [1]Liu, Jianguang; Tian, Yingying; Shi, Jialing; Zhang, Shasha; Cai, Qian [Angewandte Chemie - International Edition, 2015, vol. 54, # 37, p. 10917 - 10920][Angew. Chem., 2015, vol. 127, p. 11067 - 11070]
  • 8
  • [ 939758-31-3 ]
  • 2-(2-iodobenzyl)malononitrile [ No CAS ]
  • C18H11F3I2N2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate In acetonitrile at 80℃; for 5h;
Reference： [1]Liu, Jianguang; Tian, Yingying; Shi, Jialing; Zhang, Shasha; Cai, Qian [Angewandte Chemie - International Edition, 2015, vol. 54, # 37, p. 10917 - 10920][Angew. Chem., 2015, vol. 127, p. 11067 - 11070]
  • 9
  • [ 16872-09-6 ]
  • [ 939758-31-3 ]
  • C10H16B10F3I [ No CAS ]
YieldReaction ConditionsOperation in experiment
28% Stage #1: 1,2-dicarba-closo-dodecaborane(12) With n-butyllithium In diethyl ether; hexane at 0 - 20℃; for 1h; Inert atmosphere; Stage #2: C8H5BrF3I In diethyl ether; hexane at 0 - 20℃; Inert atmosphere;
Reference： [1]Ni, Hangcheng; Lu, Zhenpin; Xie, Zuowei [New Journal of Chemistry, 2021, vol. 45, # 33, p. 14944 - 14948]

Tags: 939758-31-3 synthesis path| 939758-31-3 SDS| 939758-31-3 COA| 939758-31-3 purity| 939758-31-3 application| 939758-31-3 NMR| 939758-31-3 COA| 939758-31-3 structure

Same Skeleton Products
Related Products
Historical Records