2-Bromo-5-nitrobenzoic Acid - ≥98% , CAS No.943-14-6

CAS: 943-14-6 Cat. No.: B152308 Fórmula: C₇H₄BrNO₄ Peso molecular: 246.02 Número EC: 619-009-1

GRADE & PURITY ≥98%

Synonyms

SY013438 | FT-0611496 | 2-Bromo-5-nitrobenzoicacid | BP-13028 | NSC 52211 | 2-Bromo-5-nitrobenzoic acid, 98% | BR1601 | InChI=1/C7H4BrNO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,(H,10,11 | AKOS000283684 | EN300-59031 | J-508409 | STK498191 | B3841 | 2-Brom

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Sinónimos

SY013438 | FT-0611496 | 2-Bromo-5-nitrobenzoicacid | BP-13028 | NSC 52211 | 2-Bromo-5-nitrobenzoic acid, 98% | BR1601 | InChI=1/C7H4BrNO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,(H,10,11 | AKOS000283684 | EN300-59031 | J-508409 | STK498191 | B3841 | 2-Brom

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature,Argon charged

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

488188947

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488188947

Sonrisas canónicas

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

IUPAC Name

2-bromo-5-nitrobenzoic acid

InChIKey

UVFWYVCDRKRAJH-UHFFFAOYSA-N

INCHI

1S/C7H4BrNO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,(H,10,11)

Isómeros SMILES

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

WGK Alemania

3

Peso molecular

246.02

Reaxy-Rn

980242

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=980242&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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 Monocarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Organooxygen compounds Hydrocarbon derivatives Organopnictogen compounds Organobromides Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - Halobenzoic acid - Benzoic acid - Nitrobenzene - 1-carboxy-2-haloaromatic compound - Nitroaromatic compound - Benzoyl - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Vinylogous halide - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Carboxylic acid - Organic 1,3-dipolar compound - Monocarboxylic acid or derivatives - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: Soluble in Methanol
• Sensibilidad: air sensitive
• Punto de fusión (°C): 180-181 °C
• Peso molecular: 246.010 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 244.932 Da
• Monoisotopic Mass: 244.932 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 227.000
• 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

Preguntas frecuentes

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 under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

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 943-14-6, the molecular formula is C7H4BrNO4, and the molecular weight is 246.02 g/mol. InChIKey UVFWYVCDRKRAJH-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.