methyl 4-bromo-2-nitrobenzoate - ≥98% , CAS No.158580-57-5

CAS: 158580-57-5 Cat. No.: M174572 Formula: C₈H₆BrNO₄ Peso molecolare: 260.043 Numero EC: 801-977-3

GRADE & PURITY ≥98%

Synonyms

AKOS015835505 | 4-Bromo-2-nitro-benzoic acid methyl ester | Benzoic acid, 4-bromo-2-nitro-, methyl ester | FT-0762366 | SB12305 | A883416 | DS-15660 | EN300-3266223 | SCHEMBL1318248 | AMY3847 | DTXSID60592996 | METHYL 4-BROMO-2-NITROBENZOATE | SY010725 |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

AKOS015835505 | 4-Bromo-2-nitro-benzoic acid methyl ester | Benzoic acid, 4-bromo-2-nitro-, methyl ester | FT-0762366 | SB12305 | A883416 | DS-15660 | EN300-3266223 | SCHEMBL1318248 | AMY3847 | DTXSID60592996 | METHYL 4-BROMO-2-NITROBENZOATE | SY010725 |

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

Pubchem Sid

488199598

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488199598

Sorrisi canonici

COC(=O)C1=C(C=C(C=C1)Br)[N+](=O)[O-]

IUPAC Name

methyl 4-bromo-2-nitrobenzoate

InChIKey

YTWDMAAPIWOIFZ-UHFFFAOYSA-N

INCHI

1S/C8H6BrNO4/c1-14-8(11)6-3-2-5(9)4-7(6)10(12)13/h2-4H,1H3

Isomeri SMILES

COC(=O)C1=C(C=C(C=C1)Br)[N+](=O)[O-]

Peso molecolare

260.043

Reaxy-Rn

7761117

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7761117&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 Methyl esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Organic salts Organobromides Hydrocarbon derivatives Organonitrogen compounds Organooxygen compounds Organic cations
• 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 - Methyl ester - 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 oxide - Organic oxygen compound - Organic nitrogen compound - Organic salt - Organooxygen compound - Organohalogen compound - Hydrocarbon derivative - Organobromide - Organonitrogen compound - Organic cation - Aromatic homomonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 260.040 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 258.948 Da
• Monoisotopic Mass: 258.948 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 240.000
• 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 158580-57-5, the molecular formula is C8H6BrNO4, and the molecular weight is 260.043 g/mol. InChIKey YTWDMAAPIWOIFZ-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.