1-Bromohexane-d13

Base Information

• Chemical Name: 1-Bromohexane-d13
• CAS No.: 130131-94-1
• Molecular Formula: C6Br D13
• Molecular Weight: 178.15
• European Community (EC) Number: 687-860-6
• DSSTox Substance ID: DTXSID50583838
• Wikidata: Q82475439
• Mol file: 130131-94-1.mol

Synonyms:1-Bromohexane-d13;130131-94-1;1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecadeuteriohexane;1-Bromo(~2~H_13_)hexane;1-bromo(?H??)hexane;DTXSID50583838;1-Bromohexane-d13, 98 atom % D;AKOS015910699;D99561;J-005752

Chemical Property of 1-Bromohexane-d13

Chemical Property:

• Vapor Pressure: 4mmHg at 25°C
• Melting Point: −85 °C(lit.)
• Refractive Index: n20/D 1.4475(lit.)
• Boiling Point: 154-158 °C(lit.)
• Flash Point: 135 °F
• PSA: 0.00000
• Density: 1.269 g/mL at 25 °C
• LogP: 2.96160
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 4
• Exact Mass: 177.10166
• Heavy Atom Count: 7
• Complexity: 27.4

Purity/Quality:

99% ^*data from raw suppliers

6-Bromohexane-d13 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCBr
• Isomeric SMILES: [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])Br
• Uses: 6-Bromohexane-d13 is an isotope labeled building block.

Technology Process of 1-Bromohexane-d13

There total 1 articles about 1-Bromohexane-d13 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: 85.0%

perdeuterated hexan-1-ol → n-Hexylbromide-d13 (130131-94-1,1219802-83-1)

Guidance literature:

With sulfuric acid; hydrogen bromide; for 6h; Heating;

DOI:10.1063/1.475833

Reference yield: 67.0%

benzene-1,2-diol (120-80-9,19481-10-8,37349-32-9) + n-Hexylbromide-d13 (130131-94-1,1219802-83-1) → 1,2-di(d13-hexyloxy)benzene (204633-07-8)

Guidance literature:

With potassium carbonate; In ethanol; for 72h; Heating;

DOI:10.1063/1.475833

Reference yield:

n-Hexylbromide-d13 (130131-94-1,1219802-83-1) → p'-n-Hexyloxybenzyliden-p-fluoroaniline-d15

Guidance literature:

Multi-step reaction with 2 steps

1: K₂CO₃ / acetone / 60 h / Heating

2: benzene / Heating

With potassium carbonate; In acetone; benzene;

Downstream raw materials:

1,2-di(d13-hexyloxy)benzene

Refernces