1-Bromobutane-D9

Base Information

• Chemical Name: 1-Bromobutane-D9
• CAS No.: 98195-36-9
• Molecular Formula: C4Br D9
• Molecular Weight: 145.948
• Hs Code.: 28459000
• DSSTox Substance ID: DTXSID80481752
• Wikidata: Q72514087
• Mol file: 98195-36-9.mol

Synonyms:1-Bromobutane-D9;98195-36-9;1-bromo-1,1,2,2,3,3,4,4,4-nonadeuteriobutane;1-Bromobutane-d?;1-bromo(?H?)butane;99%,98atom%D;SCHEMBL14169608;DTXSID80481752;1-Bromobutane-d9, 98 atom % D;MFCD00142592;AKOS030255220;D98936

Chemical Property of 1-Bromobutane-D9

Chemical Property:

• Melting Point: -112 °C(lit.)
• Boiling Point: 100-104 °C(lit.)
• Flash Point: 10 °C
• PSA: 0.00000
• Density: 1.359 g/mL at 25 °C
• LogP: 2.18140
• Storage Temp.: Refrigerator
• Solubility.: Chloroform
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 145.04525
• Heavy Atom Count: 5
• Complexity: 13.1

Purity/Quality:

99%, ^*data from raw suppliers

1-Bromobutane-d9 ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi,N,F
• Statements: 10-36/37/38-51/53-11
• Safety Statements: 16-26-36/37/39-60

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCBr
• Isomeric SMILES: [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])Br
• Uses: 1-BroMobutane-d9 is used in the synthesis of specifically-deuterated procaine and tetracaine.

Technology Process of 1-Bromobutane-D9

There total 2 articles about 1-Bromobutane-D9 which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 76.0%

butan-1,1,2,2,3,3,4,4,4-d9-1-ol-d (34193-38-9,118104-91-9,64118-16-7) → n-butyl-2H9 bromide (98195-36-9,1219805-80-7)

Guidance literature:

With sulfuric acid; hydrogen bromide; for 3h; Reflux;

DOI:10.3390/molecules26195828

Reference yield: 56.4%

<1,1,2,2,3,3,4,4,4-D9>Butanol (25493-17-8,118104-91-9,64118-16-7) → n-butyl-2H9 bromide (98195-36-9,1219805-80-7)

Guidance literature:

With sulfuric acid; hydrogen bromide; for 3h; Inert atmosphere; Reflux;

DOI:10.1002/jlcr.3498

Reference yield: 70.0%

n-butyl-2H9 bromide (98195-36-9,1219805-80-7) + desbutyl-lumefantrine (252990-19-5,355841-11-1) → benzofluorenol-D9

Guidance literature:

With potassium carbonate; In acetonitrile; for 16h; Reflux;

upstream raw materials:

butan-1,1,2,2,3,3,4,4,4-d9-1-ol-d

<1,1,2,2,3,3,4,4,4-D9>Butanol

Downstream raw materials:

n-butane-d9

d14-3-butylamino-4-phenoxy-5-sulfamoyl-benzoic acid butyl ester

d9-pentanenitrile

tetra(n-butyl-d9)stannane

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