2-Nitrophenyl octyl ether - ≥98% , CAS No.37682-29-4

CAS: 37682-29-4 Cat. No.: N113595 Formula: C₁₄H₂₁NO₃ Molecular Weight: 251.32 Beilstein Registry Number: 2529905 EC Number: 253-623-7

GRADE & PURITY ≥98%

Synonyms

1-Nitro-2-(octyloxy)benzene | FT-0613207 | D92251 | 2-(Octyloxy)nitrobenzene | STL554631 | 4NSH6FFF2H | 1-(2-nitrophenoxy)octane | DTXSID10927092 | Q7031552 | 1-Nitro-2-(n-octyloxy)benzene | W-106520 | 1-Nitro-2-octyloxybenzene | 2-Nitrophenyl octyl ether

Storage

Room temperature,Desiccated

Shipped In

Normal

Overview

Matrix for FABMS and liquid SIMS

2-Nitrophenyl octyl ether (NPOE) is an organic solvent, which is mainly used as a plasticizer and a charge transferring liquid that can be used in electrochemical devices. Its water solubility is low and has a high molar volume with a relative permittivity of 24.2.

Specifications

Synonyms

1-Nitro-2-(octyloxy)benzene | FT-0613207 | D92251 | 2-(Octyloxy)nitrobenzene | STL554631 | 4NSH6FFF2H | 1-(2-nitrophenoxy)octane | DTXSID10927092 | Q7031552 | 1-Nitro-2-(n-octyloxy)benzene | W-106520 | 1-Nitro-2-octyloxybenzene | 2-Nitrophenyl octyl ether

Specifications & Purity

≥98%

Storage

Room temperature,Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

488188433

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488188433

Canonical Smiles

CCCCCCCCOC1=CC=CC=C1[N+](=O)[O-]

IUPAC Name

1-nitro-2-octoxybenzene

InChIKey

CXVOIIMJZFREMM-UHFFFAOYSA-N

INCHI

1S/C14H21NO3/c1-2-3-4-5-6-9-12-18-14-11-8-7-10-13(14)15(16)17/h7-8,10-11H,2-6,9,12H2,1H3

Isomeric SMILES

CCCCCCCCOC1=CC=CC=C1[N+](=O)[O-]

WGK Germany

3

Molecular Weight

251.32

Beilstein

2529905

Reaxy-Rn

2529905

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2529905&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenyl ethers
• Alternative Parents: Phenoxy compounds Phenol ethers Nitroaromatic compounds Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Phenoxy compound - Nitroaromatic compound - Phenol ether - Alkyl aryl ether - C-nitro compound - Organic nitro compound - Ether - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Refractive Index: 1.5075-1.5115
• Flash Point(°F): 43 °C
• Flash Point(°C): 43°C
• Boil Point(°C): 198°C/11.3mmHg
• Molecular Weight: 251.320 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 251.152 Da
• Monoisotopic Mass: 251.152 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 228.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store in a cool place, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 37682-29-4, the molecular formula is C14H21NO3, and the molecular weight is 251.32 g/mol. InChIKey CXVOIIMJZFREMM-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.