IdentificationPhysical DataSpectraRoute of Synthesis (ROS)Safety and HazardsOther Data
Identification
Product Name3-(Bromomethyl)-1,1-difluorocyclobutaneIUPAC Name3-(bromomethyl)-1,1-difluorocyclobutaneMolecular StructureCAS Registry Number 1252934-30-7Synonyms3-(BROMOMETHYL)-1,1-DIFLUOROCYCLOBUTANE1252934-30-7MFCD17170416Cyclobutane, 3-(bromomethyl)-1,1-difluoro-3-Bromomethyl-1,1-difluoro-cyclobutaneC5H7BrF2SCHEMBL17205238DTXSID10697102CAVNVGJESLKKME-UHFFFAOYSA-NBBL102056STL555855AKOS016001782SB11110AM803119AS-33911SY042293CS-0038314EN300-226423A854701F2147-2742Molecular FormulaC5H7BrF2 Molecular Weight185.01InChIInChI=1S/C5H7BrF2/c6-3-4-1-5(7,8)2-4/h4H,1-3H2InChI KeyCAVNVGJESLKKME-UHFFFAOYSA-N Isomeric SMILESC1C(CC1(F)F)CBr
Physical Data
AppearanceColorless liquid
Spectra
Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHzChemical shifts1Hdimethylsulfoxide-d6, tetrachloromethane400
Route of Synthesis (ROS)
Route of Synthesis (ROS) of 3-(Bromomethyl)-1,1-difluorocyclobutane CAS# 1252934-30-7
ConditionsYieldWith caesium carbonate In N,N-dimethyl-formamide at 0 - 20℃; for 18h;Experimental ProcedureStep 1: l--4-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2- yl)pyrazoleA solution of 3-(bromomethyl)-l,l-difluorocyclobutane (195 mg, 1.05 mmol) in DMF (0.6 mL) was added to a stirred suspension of 4-pyrazoleboronic acid pinacol ester (200 mg, 1.03 mmol) and cesium carbonate (537 mg, 1.65 mmol) in DMF (1.4 ml) at 0 °C. The reaction mixture was stirred at rt for 18h, then filtered, washing with EtOAc. The filtrate was washed with brine (2x), dried over NaaSCfi, filtered and concentrated under reduced pressure to afford l--4-(4,4,5,5-tetramethyl-l,3,2- dioxaborolan-2-yl)pyrazole (270 mg, 0.9 mmol, 88 % yield) as colorless oil. LC/MS (ESI+) m/z = 299.1 +.88%With caesium carbonate In N,N-dimethyl-formamide at 0 - 20℃; for 18h;Experimental Procedure1 Step 1: 1--4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.A solution of 3-(bromomethyl)-1,1-difluorocyclobutane (195 mg, 1.05 mmol) in DMF (0.6 mL) was added to a stirred suspension of 4-pyrazoleboronic acid pinacol ester (200 mg, 1.03 mmol) and cesium carbonate (537 mg, 1.65 mmol) in DMF (1.4 ml) at 0°C. The reaction mixture was stirred at rt for 18 h, then filtered, washing with EtOAc. The filtrate was washed with brine (2x), dried over Na2SO4, filtered and concentrated under reduced pressure to afford 1--4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole as a colorless oil. (270 mg, 0.9 mmol, 88% yield). LC/MS (ESI+) m/z = 299.1 +.88%
Safety and Hazards
Pictogram(s)SignalWarningGHS Hazard StatementsH226 (100%): Flammable liquid and vapor H302 (100%): Harmful if swallowed H315 (100%): Causes skin irritation H319 (100%): Causes serious eye irritation H335 (100%): May cause respiratory irritation Precautionary Statement CodesP210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501(The corresponding statement to each P-code can be found at the GHS Classification page.)
Other Data
HS CodeStorageStore at 2°C ~ 8°C for long time, in container tightly sealed; Protect from light.Shelf Life1 yearMarket Price
DruglikenessLipinski rules componentMolecular Weight185.011logP2.932HBA0HBD0Matching Lipinski Rules4Veber rules componentPolar Surface Area (PSA)0Rotatable Bond (RotB)1Matching Veber Rules2
Use PatternThe main use of 3-(bromomethyl)-1,1-difluorocyclobutane is as a compound for research purposes. It may be used in organic synthesis research, particularly in the development of new synthetic pathways or as an intermediate for the preparation of other chemical substances.
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