4-Nitrobenzenesulfonic Acid Hydrate - ≥98% , CAS No.138-42-1

CAS: 138-42-1 Cat. No.: N102177 Molecular Weight: 203.17(anhydrous basis) Beilstein Registry Number: 11(3)134 EC Number: 205-329-5

GRADE & PURITY ≥98%

Synonyms

W-111700 | EINECS 205-329-5 | VU0549445-1 | F9995-1218 | D95247 | Benzenesulphonic acid, p-nitro- | AM97536 | N0140 | Benzenesulfonic acid, 4-nitro- | F26NQB9BJE | NSC5376 | NSC-5376 | p-Nitrobenzenesulphonic acid | CCRIS 3132 | UNII-F26NQB9BJE | SCHEMBL9

Storage

Room temperature,Desiccated,Cool

Shipped In

FedEx DG Service

Specifications

Synonyms

W-111700 | EINECS 205-329-5 | VU0549445-1 | F9995-1218 | D95247 | Benzenesulphonic acid, p-nitro- | AM97536 | N0140 | Benzenesulfonic acid, 4-nitro- | F26NQB9BJE | NSC5376 | NSC-5376 | p-Nitrobenzenesulphonic acid | CCRIS 3132 | UNII-F26NQB9BJE | SCHEMBL9

Specifications & Purity

≥98%

Storage

Room temperature, Desiccated, Cool

Shipped In

FedEx DG Service

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)O
• IUPAC Name: 4-nitrobenzenesulfonic acid
• InChIKey: SPXOTSHWBDUUMT-UHFFFAOYSA-N
• INCHI: 1S/C6H5NO5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,10,11,12)
• Isomeric SMILES: C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)O
• UN Number: 2305
• Molecular Weight: 203.17(anhydrous basis)
• Beilstein: 11(3)134
• Reaxy-Rn: 2214219
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2214219&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: p-Nitrobenzenesulfonates
• Alternative Parents: p-Bromobenzenesulfonates 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: P-nitrobenzenesulfonate - P-bromobenzenesulfonate - Arylsulfonic acid or derivatives - Nitrobenzene - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Nitroaromatic compound - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-nitrobenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a nitro group at the para- position.
• 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

• Solubility: Soluble in water
• Melt Point(°C): 105-112°C
• Molecular Weight: 203.170 g/mol
• XLogP3: 0.800
• 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: 279.000
• 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