1-Nitrohexane

Base Information

• Chemical Name: 1-Nitrohexane
• CAS No.: 646-14-0
• Molecular Formula: C6H13NO2
• Molecular Weight: 131.175
• Hs Code.: 2904209090
• European Community (EC) Number: 211-467-7
• UN Number: 2810
• UNII: 18XLQ74WTH
• DSSTox Substance ID: DTXSID3025758
• Nikkaji Number: J95.681C
• Wikidata: Q27161371
• ChEMBL ID: CHEMBL1234594
• Mol file: 646-14-0.mol

Synonyms:nitrohexane

Chemical Property of 1-Nitrohexane

Chemical Property:

• Appearance/Colour: colourless liquid
• Vapor Pressure: 0.71mmHg at 25°C
• Melting Point: 23.5°C (estimate)
• Refractive Index: n20/D 1.423(lit.)
• Boiling Point: 78 - 80 C at 11 mm Hg
• PKA: 8.65±0.29(Predicted)
• Flash Point: 72 C (closed cup)
• PSA: 45.82000
• Density: 0.94 g/mL at 25 °C(lit.)
• LogP: 2.36660
• Storage Temp.: -20°C Freezer
• Solubility.: Dichloromethane, Chloroform, Ethyl Acetate, Methanol
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 131.094628657
• Heavy Atom Count: 9
• Complexity: 77.6
• Transport DOT Label: Poison

Purity/Quality:

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

1-Nitrohexane ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC[N+](=O)[O-]
• Uses: 1-Nitrohexane is used in method for preparing amine by reducing nitro compound with pinacolborane under catalysis of cyclic (alkyl) (amino) carbene chromium complex.

Technology Process of 1-Nitrohexane

There total 28 articles about 1-Nitrohexane 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: 95.0%

1-azidohexane (6926-45-0) → 1-nitrohexane (646-14-0)

Guidance literature:

With water; fluorine; In dichloromethane; acetonitrile; at 20 ℃; for 1h; Inert atmosphere; Flow reactor;

DOI:10.1002/cssc.201100423

Reference yield: 90.0%

1-nitrohex-5-ene (4812-17-3) → 1-nitrohexane (646-14-0)

Guidance literature:

With hydrogen; In methanol; at 20 ℃; for 7h; chemoselective reaction;

DOI:10.1016/j.tet.2012.07.044

Reference yield: 80.0%

hexan-1-amine (111-26-2) → 1-nitrohexane (646-14-0)

Guidance literature:

With water; fluorine; In acetonitrile; at 20 ℃; for 1h; Inert atmosphere; Flow reactor;

DOI:10.1002/cssc.201100423

upstream raw materials:

n-butyl magnesium bromide

1-nitroethylene

diethyl ether

1-bromo-hexane

Downstream raw materials:

hexan-1-amine

Caproamide

4-(2-Nitro-heptyl)-phenol

C₂₀H₂₅NO₄