1-Bromooctane-d17

Base Information

• Chemical Name: 1-Bromooctane-d17
• CAS No.: 126840-36-6
• Molecular Formula: C₈H₁₇Br
• Molecular Weight: 209.992
• European Community (EC) Number: 689-531-2
• DSSTox Substance ID: DTXSID10583839
• Wikidata: Q82475441
• Mol file: 126840-36-6.mol

Synonyms:1-Bromooctane-d17;126840-36-6;1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecadeuteriooctane;Octyl-d17 bromide;1-Bromo(~2~H_17_)octane;1-bromo(?H??)octane;DTXSID10583839;HY-W032015S;1-Bromooctane-d17, 98 atom % D;AKOS015912497;CS-0568178;D98118;J-005442

Chemical Property of 1-Bromooctane-d17

Chemical Property:

• Vapor Pressure: 0.45mmHg at 25°C
• Melting Point: −55 °C(lit.)
• Refractive Index: n20/D 1.4518(lit.)
• Boiling Point: 201 °C(lit.)
• Flash Point: 173 °F
• PSA: 0.00000
• Density: 1.217 g/mL at 25 °C
• LogP: 3.74180
• XLogP3: 4.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 6
• Exact Mass: 209.15807
• Heavy Atom Count: 9
• Complexity: 43.8

Purity/Quality:

98%,99%, ^*data from raw suppliers

1-Bromooctane-d17 98 atom % D ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCBr
• Isomeric SMILES: [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])Br
• Uses: 1-Bromooctane-d17 (CAS# 126840-36-6) is a useful isotopically labeled research compound.

Technology Process of 1-Bromooctane-d17

There total 4 articles about 1-Bromooctane-d17 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: 86.0%

1-octanol-d17 (153336-13-1) → [1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-2H17]n-octyl bromide (126840-36-6)

Guidance literature:

With carbon tetrabromide; triphenylphosphine; In dichloromethane; for 3h; Ambient temperature;

DOI:10.1016/S0040-4020(98)01102-8

Reference yield: 84.0%

octanol-d18 (153336-13-1,69974-54-5) → [1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-2H17]n-octyl bromide (126840-36-6)

Guidance literature:

With phosphorus; bromine; at 85 - 90 ℃;

Reference yield:

octanoic acid-d16 (54920-49-9) → [1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-2H17]n-octyl bromide (126840-36-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 89.2 percent / LiAlD₄ / diethyl ether / 8 h / Heating

2: 84 percent / red phosphorous, Br₂ / 85 - 90 °C

With phosphorus; lithium aluminium deuteride; bromine; In diethyl ether;

upstream raw materials:

octanol-d18

1-octanol-d17

octanoic acid-d16

n-heptyl-d15 cyanide

Downstream raw materials:

C₁₈H₁₉⁽²⁾H₁₇O₂

9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-(heptadecadeuterio)-1-bromohexadecane