4-(Methylsulfonyl)-2-nitrobenzoic acid - ≥98% , CAS No.110964-79-9

CAS: 110964-79-9 Cat. No.: M189688 Peso molecular: 245.21 Número EC: 601-017-1

GRADE & PURITY ≥98%

Synonyms

(6R)-N~6~-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine | EN300-213030 | AM20060925 | 4-(methylsulphonyl)-2-nitrobenzoic acid | 4-(methylsulfonyl)-2-nitrobenzoicacid | AKOS015852491 | BCP14263 | 2-nitro-4-methylsulfonylbenzoic acid | 1-PIPERIDIN

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

(6R)-N~6~-propyl-4, 5, 6, 7-tetrahydro-1, 3-benzothiazole-2, 6-diamine | EN300-213030 | AM20060925 | 4-(methylsulphonyl)-2-nitrobenzoic acid | 4-(methylsulfonyl)-2-nitrobenzoicacid | AKOS015852491 | BCP14263 | 2-nitro-4-methylsulfonylbenzoic acid | 1-PIPERIDIN

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488188535
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188535
• Sonrisas canónicas: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)O)[N+](=O)[O-]
• IUPAC Name: 4-methylsulfonyl-2-nitrobenzoic acid
• InChIKey: QNOUABMNRMROSL-UHFFFAOYSA-N
• INCHI: 1S/C8H7NO6S/c1-16(14,15)5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)
• Isómeros SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)O)[N+](=O)[O-]
• Peso molecular: 245.21
• Reaxy-Rn: 3343989
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3343989&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: Nitrobenzenes Benzoic acids Benzenesulfonyl compounds Nitroaromatic compounds Benzoyl derivatives Sulfones Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Benzoic acid - Nitrobenzene - Benzenesulfonyl group - Nitroaromatic compound - Benzoyl - Sulfone - Sulfonyl - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Punto de fusión (°C): 215-219°C
• Peso molecular: 245.210 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 244.999 Da
• Monoisotopic Mass: 244.999 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 392.000
• 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

Referencias

1. Xiaomin Li, Mingxia Sun, Yang Feng, Yanming Liu, Yanli Wang, Juanjuan Feng, Min Sun.  (2024)  Ionic liquid-functionalized covalent organic frameworks on the surface of silica for online solid-phase extraction.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:39096780] [10.1016/j.chroma.2024.465200]