2-Bromo-3,5-dinitrobenzoic acid - ≥98% , CAS No.116529-60-3

CAS: 116529-60-3 Cat. No.: B179776 Formula: C₇H₃BrN₂O₆ Peso molecolare: 291 Numero EC: 601-435-4

GRADE & PURITY ≥98%

Synonyms

STK365755 | AC-28564 | 2-Bromo-3,5-dinitrobenzoic acid, 95%, AldrichCPR | SY109983 | AKOS005442714 | Benzoic acid, 2-bromo-3,5-dinitro- | DTXSID40396171 | MFCD00458630 | AMY2965 | 2-Bromo-3,5-dinitrobenzoicacid | CK2225 | 2-bromo-3,5-dinitrobenzoic acid |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

STK365755 | AC-28564 | 2-Bromo-3,5-dinitrobenzoic acid, 95%, AldrichCPR | SY109983 | AKOS005442714 | Benzoic acid, 2-bromo-3,5-dinitro- | DTXSID40396171 | MFCD00458630 | AMY2965 | 2-Bromo-3,5-dinitrobenzoicacid | CK2225 | 2-bromo-3,5-dinitrobenzoic acid |

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

Pubchem Sid

488194557

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488194557

Sorrisi canonici

C1=C(C=C(C(=C1C(=O)O)Br)[N+](=O)[O-])[N+](=O)[O-]

IUPAC Name

2-bromo-3,5-dinitrobenzoic acid

InChIKey

BBKJKUFARRJPRP-UHFFFAOYSA-N

INCHI

1S/C7H3BrN2O6/c8-6-4(7(11)12)1-3(9(13)14)2-5(6)10(15)16/h1-2H,(H,11,12)

Isomeri SMILES

C1=C(C=C(C(=C1C(=O)O)Br)[N+](=O)[O-])[N+](=O)[O-]

Peso molecolare

291

Reaxy-Rn

2146483

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2146483&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: 2-halobenzoic acids Halobenzoic acids Benzoic acids Nitrobenzenes 1-carboxy-2-haloaromatic compounds Benzoyl derivatives Nitroaromatic compounds Bromobenzenes Aryl bromides Vinylogous halides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Organonitrogen compounds Hydrocarbon derivatives Organooxygen compounds Organic salts Organobromides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - Halobenzoic acid - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Benzoyl - 1-carboxy-2-haloaromatic compound - Bromobenzene - Halobenzene - Aryl halide - Aryl bromide - Vinylogous halide - Organic nitro compound - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Carboxylic acid - Organic oxoazanium - Organic salt - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Organobromide - Organonitrogen compound - Organic oxygen compound - Organic nitrogen 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

• Punto di fusione (°C): 213-216℃
• Peso molecolare: 291.010 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 289.917 Da
• Monoisotopic Mass: 289.917 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 324.000
• 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 116529-60-3, the molecular formula is C7H3BrN2O6, and the molecular weight is 291 g/mol. InChIKey BBKJKUFARRJPRP-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.