Ethyl 4-bromo-3-nitrobenzoate - ≥97% , CAS No.168473-87-8

CAS: 168473-87-8 Cat. No.: E181983 Formule: C₉H₈BrNO₄ Poids moléculaire: 274.1 Numéro CE: 846-631-2

GRADE & PURITY ≥97%

Synonyms

FT-0708190 | EN300-7364294 | SCHEMBL9118439 | MFCD09972120 | ETHYL4-BROMO-3-NITROBENZOATE | ethyl 4-bromo-3-nitrobenzoate | ethyl 4-bromo-3-nitro-benzoate | DTXSID90332584 | STL289909 | 4-Bromo-3-nitrobenzoic acid, ethyl ester | AKOS008951247 | J-010462 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

FT-0708190 | EN300-7364294 | SCHEMBL9118439 | MFCD09972120 | ETHYL4-BROMO-3-NITROBENZOATE | ethyl 4-bromo-3-nitrobenzoate | ethyl 4-bromo-3-nitro-benzoate | DTXSID90332584 | STL289909 | 4-Bromo-3-nitrobenzoic acid, ethyl ester | AKOS008951247 | J-010462 |

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

• Sourires canoniques: CCOC(=O)C1=CC(=C(C=C1)Br)[N+](=O)[O-]
• IUPAC Name: ethyl 4-bromo-3-nitrobenzoate
• InChIKey: HWABKOBGQZQMAL-UHFFFAOYSA-N
• INCHI: 1S/C9H8BrNO4/c1-2-15-9(12)6-3-4-7(10)8(5-6)11(13)14/h3-5H,2H2,1H3
• Isomères SMILES: CCOC(=O)C1=CC(=C(C=C1)Br)[N+](=O)[O-]
• Poids moléculaire: 274.1
• Reaxy-Rn: 2585807
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2585807&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: 4-halobenzoic acids and derivatives Benzoic acid esters Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Bromobenzenes Aryl bromides Carboxylic acid esters Monocarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Organobromides Organonitrogen compounds Hydrocarbon derivatives Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Benzoate ester - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Organic nitro compound - Carboxylic acid ester - C-nitro compound - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Organohalogen compound - Hydrocarbon derivative - Organobromide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
• 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

• Poids moléculaire: 274.070 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 272.964 Da
• Monoisotopic Mass: 272.964 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 253.000
• 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

What is the purity of this product?

This product is supplied at ≥97% 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 168473-87-8, the molecular formula is C9H8BrNO4, and the molecular weight is 274.1 g/mol. InChIKey HWABKOBGQZQMAL-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.