4-Nitrophenetole - ≥98%(GC) , CAS No.100-29-8

CAS: 100-29-8 Cat. No.: N159806 Formule: C₈H₉NO₃ Poids moléculaire: 167.16 Beilstein Registry Number: 6(4)1283 Numéro CE: 202-837-9

GRADE & PURITY ≥98%(GC)

Synonyms

4-NITROPHENYL ETHYL ETHER | P-NITROBENZENE ETHYL ETHER | ETHYL 4-NITROPHENYL ETHER | NCGC00258283-01 | 1-Ethoxy-4-nitrobenzene | 1-ethoxy-4-nitro-benzene | InChI=1/C8H9NO3/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H | CAS-100-29-8 | DTXSID7026655 | Q192580

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonymes

4-NITROPHENYL ETHYL ETHER | P-NITROBENZENE ETHYL ETHER | ETHYL 4-NITROPHENYL ETHER | NCGC00258283-01 | 1-Ethoxy-4-nitrobenzene | 1-ethoxy-4-nitro-benzene | InChI=1/C8H9NO3/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H | CAS-100-29-8 | DTXSID7026655 | Q192580

Spécifications et pureté

≥98%(GC)

Conditions de stockage de stockage

Room temperature

Expédié en

FedEx DG Service

Pureté

≥98%(GC)

Noms et identifiants

Pubchem Sid

504751362

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751362

Sourires canoniques

CCOC1=CC=C(C=C1)[N+](=O)[O-]

IUPAC Name

1-ethoxy-4-nitrobenzene

InChIKey

NWPKEYHUZKMWKJ-UHFFFAOYSA-N

INCHI

1S/C8H9NO3/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3

Isomères SMILES

CCOC1=CC=C(C=C1)[N+](=O)[O-]

RTECS

DA0600000

Poids moléculaire

167.16

Beilstein

6(4)1283

Reaxy-Rn

972473

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=972473&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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

Propriétés chimiques et physiques

• Point d'ébullition (°C): 112°C/3mmHg(lit.)
• Point de fusion (°C): 59 °C
• Poids moléculaire: 167.160 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 167.058 Da
• Monoisotopic Mass: 167.058 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 147.000
• 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

Foire aux questions

How should this product be stored?

Store at room temperature.

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How is this product shipped?

This product is classified as dangerous goods and ships via FedEx DG Service. Ground and other economy services are not available, and delivery to some destinations or address types may be restricted.

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

The CAS Number is 100-29-8, the molecular formula is C8H9NO3, and the molecular weight is 167.16 g/mol. InChIKey NWPKEYHUZKMWKJ-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.