Ethyl 4-(3-nitrophenyl)benzoate - ≥98% , CAS No.108620-55-9

CAS: 108620-55-9 Cat. No.: E179332 Formula: C₁₅H₁₃NO₄ Peso molecolare: 271.3

GRADE & PURITY ≥98%

Synonyms

A895233 | ethyl 3'-nitro-4-biphenylcarboxylate | DTXSID10571397 | SCHEMBL5944038 | Ethyl 3/'-nitro-[1,1/'-biphenyl]-4-carboxylate | Ethyl 3'-nitro-[1,1'-biphenyl]-4-carboxylate | Ethyl 3'-nitro[1,1'-biphenyl]-4-carboxylate | BS-26205 | Ethyl 4-(3-nitrophe

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

A895233 | ethyl 3'-nitro-4-biphenylcarboxylate | DTXSID10571397 | SCHEMBL5944038 | Ethyl 3/'-nitro-[1,1/'-biphenyl]-4-carboxylate | Ethyl 3'-nitro-[1,1'-biphenyl]-4-carboxylate | Ethyl 3'-nitro[1,1'-biphenyl]-4-carboxylate | BS-26205 | Ethyl 4-(3-nitrophe

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

Sorrisi canonici

CCOC(=O)C1=CC=C(C=C1)C2=CC(=CC=C2)[N+](=O)[O-]

IUPAC Name

ethyl 4-(3-nitrophenyl)benzoate

InChIKey

WCZWAMAIMGEQNT-UHFFFAOYSA-N

INCHI

1S/C15H13NO4/c1-2-20-15(17)12-8-6-11(7-9-12)13-4-3-5-14(10-13)16(18)19/h3-10H,2H2,1H3

Isomeri SMILES

CCOC(=O)C1=CC=C(C=C1)C2=CC(=CC=C2)[N+](=O)[O-]

Peso molecolare

271.3

Reaxy-Rn

3357928

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3357928&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Benzoic acid esters Nitrobenzenes Nitroaromatic compounds Benzoyl derivatives Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organooxygen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Benzoate ester - Benzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Organic nitro compound - Carboxylic acid ester - C-nitro compound - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic cation - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 271.270 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 271.084 Da
• Monoisotopic Mass: 271.084 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 344.000
• 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

Domande frequenti

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 at room temperature.

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 108620-55-9, the molecular formula is C15H13NO4, and the molecular weight is 271.3 g/mol. InChIKey WCZWAMAIMGEQNT-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.