TNB - ≥98% , CAS No.15139-21-6

CAS: 15139-21-6 Cat. No.: T275057 Molecular Weight: 199.18 EC Number: 822-713-3 PubChem CID: 123648

GRADE & PURITY ≥98%

Synonyms

5-Mercapto-2-nitrobenzoicacid | 5-Mercapto-2-nitrobenzoic acid | 5-MERCAPTO-2-NITRO-BENZOIC ACID | DTXSID80864561 | 3-carboxy-4-nitrobenzenethiol | SCHEMBL60481 | SCHEMBL12025936 | 5-Mercapto-2-nitrobenzoate | EN300-105398 | OWT399B07G | GANZODCWZFAEGN-UH

Storage

Protected from light,Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

5-Mercapto-2-nitrobenzoicacid | 5-Mercapto-2-nitrobenzoic acid | 5-MERCAPTO-2-NITRO-BENZOIC ACID | DTXSID80864561 | 3-carboxy-4-nitrobenzenethiol | SCHEMBL60481 | SCHEMBL12025936 | 5-Mercapto-2-nitrobenzoate | EN300-105398 | OWT399B07G | GANZODCWZFAEGN-UH

Specifications & Purity

≥98%

Storage

Protected from light, Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488187774
• Canonical Smiles: C1=CC(=C(C=C1S)C(=O)O)[N+](=O)[O-]
• IUPAC Name: 2-nitro-5-sulfanylbenzoic acid
• InChIKey: GANZODCWZFAEGN-UHFFFAOYSA-N
• INCHI: 1S/C7H5NO4S/c9-7(10)5-3-4(13)1-2-6(5)8(11)12/h1-3,13H,(H,9,10)
• Isomeric SMILES: C1=CC(=C(C=C1S)C(=O)O)[N+](=O)[O-]
• PubChem CID: 123648
• Molecular Weight: 199.18

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: M-sulfanylbenzoic acids Benzoic acids Nitrobenzenes Thiophenols Benzoyl derivatives Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Organic oxoazanium compounds Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Hydrocarbon derivatives Organooxygen compounds Organopnictogen compounds Thiols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - M-sulfanylbenzoic acid - M-sulfanylbenzoic acid or derivatives - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Benzoyl - Thiophenol - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Arylthiol - Allyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Organic oxygen 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

• Solubility: Soluble in water
• Sensitivity: air sensitive；light sensitive
• Molecular Weight: 199.190 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 198.994 Da
• Monoisotopic Mass: 198.994 Da
• Topological Polar Surface Area: 84.100 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

References

1. Pan Xue, Chuang Sun, Hongpeng Li, Jiajie Liang, Chao Lai.  (2019)  Superlithiophilic Amorphous SiO2–TiO2 Distributed into Porous Carbon Skeleton Enabling Uniform Lithium Deposition for Stable Lithium Metal Batteries.  Advanced Science,  6  (18): (1900943).  [PMID:31559133] [10.1002/advs.201900943]

2. Lihua Hu, Chuanyang Su, Xiufang Song, Qiong Shi, Juanli Fu, Xiaomin Xia, Demei Xu, Erqun Song, Yang Song.  (2015)  Tetrachlorobenzoquinone triggers the cleavage of Bid and promotes the cross-talk of extrinsic and intrinsic apoptotic signalings in pheochromocytoma (PC) 12 cells.  NEUROTOXICOLOGY,      [PMID:26112249] [10.1016/j.neuro.2015.06.005]

3. Jin Liu, Cong Hu, Xiaoyan Meng, Ying Sun, Bo Zhao, Zian Lin.  (2025)  Metal covalent organic frameworks-based laccase-like nanozyme for oxidative degradation and identification of phenolic pollutants.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:39823869] [10.1016/j.jhazmat.2025.137142]

4. Sihao Ding, Nan Ma, Mengyue Zhang, Shaoxiong Ji, Binglan Jia, Ding Nan, Xibo Wang, Ning Xu.  (2025)  Tailoring the structure and function of soy protein isolate hydrogels via cinnamaldehyde cross-linking: from molecular interactions to gel characteristics.  FOOD RESEARCH INTERNATIONAL,      [PMID:41508454] [10.1016/j.foodres.2025.118030]