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

COA

Grade & Purity:

≥98%

Cas Number: 138-42-1
Molecular Weight: 203.17(anhydrous basis)
Beilstein Registry Number: 11(3)134
EC Number: 205-329-5
MDL number: MFCD00041886
PubChem CID: 8740

In stock

Item Number

N102177

Grouped product items
SKU	Size	Availability	Price	Qty
N102177-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$37.90
N102177-5g	5g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$129.90

View related series

Non heterocyclic block (8163) Sulfur containing compounds (986)

Basic Description

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 Temp	Desiccated
Shipped In	Normal

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
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

Names and Identifiers

IUPAC Name	4-nitrobenzenesulfonic acid
INCHI	InChI=1S/C6H5NO5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,10,11,12)
InChIKey	SPXOTSHWBDUUMT-UHFFFAOYSA-N
Smiles	C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)O
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=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

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Analytical Chart:

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7 results found

Lot Number	Certificate Type	Date	Item
C2517387	Certificate of Analysis	Mar 29, 2025	N102177
G2507134	Certificate of Analysis	Mar 29, 2025	N102177
C2526805	Certificate of Analysis	Mar 29, 2025	N102177
J2309414	Certificate of Analysis	Oct 16, 2023	N102177
K2405076	Certificate of Analysis	Oct 16, 2023	N102177
K2212697	Certificate of Analysis	Nov 18, 2022	N102177
K2212493	Certificate of Analysis	Nov 18, 2022	N102177

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 Å²
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

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