1-Bromohexane

Base Information

• Chemical Name: 1-Bromohexane
• CAS No.: 111-25-1
• Molecular Formula: C6H13Br
• Molecular Weight: 165.073
• Hs Code.: 29033036
• European Community (EC) Number: 203-850-2
• NSC Number: 71206
• UNII: WVA0FAX7GA
• DSSTox Substance ID: DTXSID4021929
• Nikkaji Number: J1.986K
• Wikipedia: 1-Bromohexane
• Wikidata: Q3292844
• ChEMBL ID: CHEMBL3187491
• Mol file: 111-25-1.mol

Synonyms:1-bromohexane

Chemical Property of 1-Bromohexane

Chemical Property:

• Appearance/Colour: colourless liquid
• Vapor Pressure: <10 mm Hg ( 20 °C)
• Melting Point: -85 ºC
• Refractive Index: n20/D 1.448(lit.)
• Boiling Point: 154.9 ºC at 760 mmHg
• Flash Point: 57.2 ºC
• PSA: 0.00000
• Density: 1.176 g/cm³
• LogP: 2.96160
• Storage Temp.: Store below +30°C.
• Solubility.: <1g/l
• Water Solubility.: Immiscible with water.
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 4
• Exact Mass: 164.02006
• Heavy Atom Count: 7
• Complexity: 27.4

Purity/Quality:

99% ^*data from raw suppliers

1-Bromohexane >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38-10
• Safety Statements: 26-36-16

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Halogenated Aliphatics, Saturated
• Canonical SMILES: CCCCCCBr
• Uses: Intermediate, for introduction of hexyl group. 1-Bromohexane is utilized in the preparation of pharmaceuticals and organic chemicals. It is involved in Grignard reactions as an alkylating agent and in the synthesis of bromo-cyclic compounds.

Technology Process of 1-Bromohexane

There total 40 articles about 1-Bromohexane 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: 91.4%

hexan-1-ol (111-27-3) → 1-bromo-hexane (111-25-1)

Guidance literature:

With phosphorus tribromide; In tetrahydrofuran; at 10 ℃; for 3h; Large scale;

Reference yield: 88.0%

Pyridine-2-sulfonic acid hexyl ester → 1-bromo-hexane (111-25-1) + C5H4NO3S(1-)*Br(1-)*Mg(2+)

Guidance literature:

With magnesium bromide ethyl etherate; In diethyl ether; dichloromethane; at 0 ℃; for 0.0833333h;

DOI:10.3987/COM-88-S134

Reference yield: 78.0%

6-Bromo-1-hexene (2695-47-8) → 1-bromo-hexane (111-25-1)

Guidance literature:

With hydrogen; 1,5-hexadienerhodium(I)-chloride dimer; In hexane; for 4h; Ambient temperature; pH=7.6;

upstream raw materials:

1-hexene

Acetyl bromide

ethyl n-hexyl ether

hexane

Downstream raw materials:

1-(hexyloxy)-4-nitrobenzene

(4-bromo-phenyl)-hexyl sulfone

2-[hexyl-(2-hydroxyethyl)amino]ethanol

N-hexylaniline

Refernces

• 1、 Masuda et al.. "". . p. 271. Retrieved 1979.
• 2、 Danilova, O. I.,Esikova, I. A.,Yufit, S. S.. "EXCHANGE IN TWO-PHASE CATALYTIC SYSTEMS. COMMUNICATION 1. NUCLEOPHILIC REPLACEMENT OF BROMINE IN HEXYL BROMIDE BY CHLORINE AND THE ROLE OF THE SOLID SALT M+Cl-". . . Retrieved 1986.
• 3、 -. "A preparing method of diethylamino hydroxybenzoyl hexylbenzoate". Paragraph 0073-0075. . Retrieved 2020/03/28.
• 4、 Chen, Shuang,Wu, Tingting,Zhao, Chen. "Synthesis of Branched Biolubricant Base Oil from Oleic Acid". . p. 5516 - 5522. Retrieved 2020/09/07.