3-Hydroxy-5-nitrobenzoic acid - ≥96% , CAS No.78238-14-9

CAS: 78238-14-9 Cat. No.: H186608 Molecular Weight: 183.1 EC Number: 686-948-1

GRADE & PURITY ≥96%

Synonyms

MFCD01098212 | FT-0660269 | ZVLLYIMPDTXFNC-UHFFFAOYSA-N | AKOS000299824 | AO-801/41077444 | J-512640 | Benzoic acid, 3-hydroxy-5-nitro- | SY110661 | EN300-95734 | Oprea1_840893 | 3-hydroxy-5-nitrobenzoic acid | 3-hydroxy-5-nitro-benzoic acid | 3-Hydroxy-5

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

MFCD01098212 | FT-0660269 | ZVLLYIMPDTXFNC-UHFFFAOYSA-N | AKOS000299824 | AO-801/41077444 | J-512640 | Benzoic acid, 3-hydroxy-5-nitro- | SY110661 | EN300-95734 | Oprea1_840893 | 3-hydroxy-5-nitrobenzoic acid | 3-hydroxy-5-nitro-benzoic acid | 3-Hydroxy-5

Specifications & Purity

≥96%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504760223
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760223
• Canonical Smiles: C1=C(C=C(C=C1[N+](=O)[O-])O)C(=O)O
• IUPAC Name: 3-hydroxy-5-nitrobenzoic acid
• InChIKey: ZVLLYIMPDTXFNC-UHFFFAOYSA-N
• INCHI: 1S/C7H5NO5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H,(H,10,11)
• Isomeric SMILES: C1=C(C=C(C=C1[N+](=O)[O-])O)C(=O)O
• WGK Germany: 3
• Molecular Weight: 183.1
• Reaxy-Rn: 3279160
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3279160&ln=

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: Hydroxybenzoic acid derivatives Nitrophenols Benzoic acids Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Organic oxoazanium compounds Monocarboxylic acids and derivatives Organopnictogen compounds Hydrocarbon derivatives Organooxygen compounds Organonitrogen compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Hydroxybenzoic acid - Nitrophenol - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic nitro compound - C-nitro compound - Allyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - 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: DMSO (Slightly), Methanol (Slightly)
• Sensitivity: Hygroscopic
• Melt Point(°C): 190-195 °C
• Molecular Weight: 183.120 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 183.017 Da
• Monoisotopic Mass: 183.017 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 223.000
• 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. Qian Li, Jing Yang, Wenzhan Yu, Liqiong He, Renlong Zhou, Changming Nie, Lifu Liao, Xilin Xiao.  (2023)  Two Fe(III)/Eu(III) Salophen complex-based optical sensors for determination of organophosphorus pesticide monocrotophos.  Analytical Methods,  15  (19): (2334-2342).  [PMID:37140268] [10.1039/D3AY00255A]