3-Amino-2-hydroxy-5-nitrobenzenesulfonic Acid Monohydrate - ≥96% , CAS No.96-67-3

CAS: 96-67-3 Cat. No.: A151603 Molecular Weight: 234.18 Beilstein Registry Number: 14(2)489 EC Number: 202-523-1

GRADE & PURITY ≥96%

Synonyms

4-nitro-2-amino-1-hydroxybenzene-6-sulfonic acid | 2-Hydroxy-5-nitrometanilic acid | Benzenesulfonic acid, 3-amino-2-hydroxy-5-nitro- | 3-amino-2-hydroxy-5-nitro-benzenesulfonic acid;4-Nitro-2-aminophenol-6-sulfonic acid | 3-Amino-2-hydroxy-5-nitrobenzene

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-nitro-2-amino-1-hydroxybenzene-6-sulfonic acid | 2-Hydroxy-5-nitrometanilic acid | Benzenesulfonic acid, 3-amino-2-hydroxy-5-nitro- | 3-amino-2-hydroxy-5-nitro-benzenesulfonic acid;4-Nitro-2-aminophenol-6-sulfonic acid | 3-Amino-2-hydroxy-5-nitrobenzene

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488194814
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194814
• Canonical Smiles: C1=C(C=C(C(=C1N)O)S(=O)(=O)O)[N+](=O)[O-]
• IUPAC Name: 3-amino-2-hydroxy-5-nitrobenzenesulfonic acid
• InChIKey: DQIVFTJHYKDOMZ-UHFFFAOYSA-N
• INCHI: 1S/C6H6N2O6S/c7-4-1-3(8(10)11)2-5(6(4)9)15(12,13)14/h1-2,9H,7H2,(H,12,13,14)
• Isomeric SMILES: C1=C(C=C(C(=C1N)O)S(=O)(=O)O)[N+](=O)[O-]
• RTECS: OY2357500
• UN Number: 2585
• Packing Group: III
• Molecular Weight: 234.18
• Beilstein: 14(2)489
• Reaxy-Rn: 3369869
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3369869&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Nitrophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Nitrophenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenols
• Alternative Parents: Benzenesulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Nitrobenzenes o-Aminophenols Aniline and substituted anilines Nitroaromatic compounds Sulfonyls Organosulfonic acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organooxygen compounds Organopnictogen compounds Primary amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonate - Nitrophenol - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Nitrobenzene - 1-sulfo,2-unsubstituted aromatic compound - Aminophenol - O-aminophenol - Nitroaromatic compound - Aniline or substituted anilines - Monocyclic benzene moiety - Organosulfonic acid - Sulfonyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Primary amine - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrophenols. These are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl 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: 234.190 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 233.995 Da
• Monoisotopic Mass: 233.995 Da
• Topological Polar Surface Area: 155.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 344.000
• 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