5-Bromo-2-nitrobenzoic acid - ≥98% , CAS No.6950-43-2

CAS: 6950-43-2 Cat. No.: B194628 Molecular Weight: 246.02 EC Number: 629-978-2

GRADE & PURITY ≥98%

Synonyms

CK1062 | 5-bromanyl-2-nitro-benzoic acid | A836522 | EN300-379529 | J-516986 | NSC65749 | NSC-65749 | Benzoic acid, 5-bromo-2-nitro- | 2-NITRO-5-BROMOBENZOIC ACID | AKOS015834763 | 5-bromo-2-nitrobenzoic acid | 5-Bromo-2-nitro-benzoic acid | SY021755 | AM

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

CK1062 | 5-bromanyl-2-nitro-benzoic acid | A836522 | EN300-379529 | J-516986 | NSC65749 | NSC-65749 | Benzoic acid, 5-bromo-2-nitro- | 2-NITRO-5-BROMOBENZOIC ACID | AKOS015834763 | 5-bromo-2-nitrobenzoic acid | 5-Bromo-2-nitro-benzoic acid | SY021755 | AM

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488189010
• Canonical Smiles: C1=CC(=C(C=C1Br)C(=O)O)[N+](=O)[O-]
• IUPAC Name: 5-bromo-2-nitrobenzoic acid
• InChIKey: FNINYRSNPGPWEL-UHFFFAOYSA-N
• INCHI: 1S/C7H4BrNO4/c8-4-1-2-6(9(12)13)5(3-4)7(10)11/h1-3H,(H,10,11)
• Isomeric SMILES: C1=CC(=C(C=C1Br)C(=O)O)[N+](=O)[O-]
• Molecular Weight: 246.02
• Reaxy-Rn: 2267798
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2267798&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• 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

Chemical and Physical Properties

• Molecular Weight: 246.010 g/mol
• XLogP3: 2.200
• 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