3-Bromo-4-nitrobenzoic Acid - ≥98% , CAS No.101420-81-9

CAS: 101420-81-9 Cat. No.: B152305 Formula: C₇H₄BrNO₄ Peso molecolare: 246.02 Numero EC: 626-411-0

GRADE & PURITY ≥98%

Synonyms

SCHEMBL2722394 | SB74679 | EN300-98915 | 4-nitro-3-bromobenzoic acid | MFCD04117949 | 3-Bromo-4-nitrobenzoic acid, 97% | B4786 | 3-Bromo-4-nitrobenzoic acid | 3-Bromo-4-Nitrobenzoic Acid 97 | DTXSID10584745 | AKOS007930294 | Benzoic acid, 3-bromo-4-nitro

Storage

Room temperature

Shipped In

Normal

Panoramica

Substrate linked to a solid support via the carboxyl group which is used in a Bartoli synthesis of indoles.

Specifications

Sinonimi

SCHEMBL2722394 | SB74679 | EN300-98915 | 4-nitro-3-bromobenzoic acid | MFCD04117949 | 3-Bromo-4-nitrobenzoic acid, 97% | B4786 | 3-Bromo-4-nitrobenzoic acid | 3-Bromo-4-Nitrobenzoic Acid 97 | DTXSID10584745 | AKOS007930294 | Benzoic acid, 3-bromo-4-nitro

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

Pubchem Sid

488199282

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488199282

Sorrisi canonici

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

IUPAC Name

3-bromo-4-nitrobenzoic acid

InChIKey

KKPPNEJUUOQRLE-UHFFFAOYSA-N

INCHI

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

Isomeri SMILES

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

WGK Germania

3

Peso molecolare

246.02

Reaxy-Rn

2581159

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2581159&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: 3-halobenzoic acids Halobenzoic acids Benzoic acids Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Bromobenzenes Aryl bromides Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Propargyl-type 1,3-dipolar organic compounds Organobromides Hydrocarbon derivatives Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Benzoyl - Bromobenzene - Halobenzene - Aryl bromide - Aryl 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
• 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

• Solubilità: Soluble in Methanol
• Punto di fusione (°C): 200-204°C
• Peso molecolare: 246.010 g/mol
• XLogP3: 2.500
• 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

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 101420-81-9, the molecular formula is C7H4BrNO4, and the molecular weight is 246.02 g/mol. InChIKey KKPPNEJUUOQRLE-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.