3-Nitrobenzenesulfonic Acid Hydrate - ≥98%(HPLC) , CAS No.98-47-5

CAS: 98-47-5 Cat. No.: N158934 Peso molecular: 203.17 Beilstein Registry Number: 11(3)118 Número EC: 202-671-7

GRADE & PURITY ≥98%(HPLC)

Synonyms

m-nitrobenzene sulfonic acid | Q63398381 | Benzenesulfonic acid, 3-nitro- | Kyselina 3-nitrobenzensulfonova [Czech] | Kyselina nitrobenzen-m-sulfonova [Czech] | AKOS015833330 | Kyselina nitrobenzen-m-sulfonova | Benzenesulfonic acid,3-nitro- | CCRIS 3131

Storage

Room temperature,Argon charged

Shipped In

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Specifications

Sinónimos

m-nitrobenzene sulfonic acid | Q63398381 | Benzenesulfonic acid, 3-nitro- | Kyselina 3-nitrobenzensulfonova [Czech] | Kyselina nitrobenzen-m-sulfonova [Czech] | AKOS015833330 | Kyselina nitrobenzen-m-sulfonova | Benzenesulfonic acid, 3-nitro- | CCRIS 3131

Especificaciones y pureza

≥98%(HPLC)

Condiciones de almacenamiento de almacenamiento

Room temperature, Argon charged

Enviado en

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Pureza

≥98%(HPLC)

Nombres e identificadores

• Pubchem Sid: 504751326
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751326
• Sonrisas canónicas: C1=CC(=CC(=C1)S(=O)(=O)O)[N+](=O)[O-]
• IUPAC Name: 3-nitrobenzenesulfonic acid
• InChIKey: ONMOULMPIIOVTQ-UHFFFAOYSA-N
• INCHI: 1S/C6H5NO5S/c8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-4H,(H,10,11,12)
• Isómeros SMILES: C1=CC(=CC(=C1)S(=O)(=O)O)[N+](=O)[O-]
• RTECS: DB7190000
• Número ONU: 2305
• Grupo de embalaje: II
• Peso molecular: 203.17
• Beilstein: 11(3)118
• Reaxy-Rn: 647983
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=647983&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonic acids and derivatives
• Alternative Parents: Nitrobenzenes Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Nitroaromatic compounds Sulfonyls Organosulfonic acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonate - Arylsulfonic acid or derivatives - Nitrobenzene - 1-sulfo,2-unsubstituted aromatic compound - Benzenesulfonyl group - Nitroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Organic nitro compound - C-nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.
• 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: Solubility in water: Completely soluble; Soluble in Methanol; Insoluble in Ether
• Sensibilidad: Moisture sensitive
• Peso molecular: 203.170 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 202.989 Da
• Monoisotopic Mass: 202.989 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 287.000
• 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