2-Iodo-5-nitrobenzoic acid - ≥98% , CAS No.19230-50-3

CAS: 19230-50-3 Cat. No.: I587894 Molecular Weight: 293.02 EC Number: 886-519-0

GRADE & PURITY ≥98%

Synonyms

SCHEMBL3550116 | Benzoic acid, 2-iodo-5-nitro- | J-012426 | DS-16219 | SY040815 | 5-nitro-2-iodobenzoic acid | MFCD00234256 | JSSFIFUXHORXJX-UHFFFAOYSA-N | 2-iodo-5-nitro benzoic acid | 2-Iodo-5-nitrobenzoic acid | 2-iodo-5-nitro-benzoic acid | AKOS000149

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

SCHEMBL3550116 | Benzoic acid, 2-iodo-5-nitro- | J-012426 | DS-16219 | SY040815 | 5-nitro-2-iodobenzoic acid | MFCD00234256 | JSSFIFUXHORXJX-UHFFFAOYSA-N | 2-iodo-5-nitro benzoic acid | 2-Iodo-5-nitrobenzoic acid | 2-iodo-5-nitro-benzoic acid | AKOS000149

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1[N+](=O)[O-])C(=O)O)I
• IUPAC Name: 2-iodo-5-nitrobenzoic acid
• InChIKey: JSSFIFUXHORXJX-UHFFFAOYSA-N
• INCHI: 1S/C7H4INO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,(H,10,11)
• Isomeric SMILES: C1=CC(=C(C=C1[N+](=O)[O-])C(=O)O)I
• Molecular Weight: 293.02
• Reaxy-Rn: 2269455
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2269455&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: 2-halobenzoic acids Halobenzoic acids Benzoic acids Nitrobenzenes 1-carboxy-2-haloaromatic compounds Benzoyl derivatives Nitroaromatic compounds Iodobenzenes Aryl iodides Vinylogous halides Monocarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Organooxygen compounds Hydrocarbon derivatives Organopnictogen compounds Organoiodides 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 - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - 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 - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organohalogen compound - Organic nitrogen compound - Organoiodide - 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

• Sensitivity: light sensitive
• Boil Point(°C): 394.2°C at 760 mmHg
• Melt Point(°C): 197-198 °C
• Molecular Weight: 293.020 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 292.919 Da
• Monoisotopic Mass: 292.919 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