3-hydroxy-4-nitrobenzaldehyde - ≥97%(GC) , CAS No.704-13-2

CAS: 704-13-2 Cat. No.: H137340 Formula: C₇H₅NO₄ Molecular Weight: 167.12 Beilstein Registry Number: 2556880 EC Number: 211-879-7

GRADE & PURITY ≥97%(GC)

Synonyms

AB00841 | EN300-61110 | InChI=1/C7H5NO4/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-4,10 | DTXSID40220669 | FT-0632851 | 3-hydroxy-4-nitro benzaldehyde | 3-Hydroxy-4-nitrobenzaldehyde | 3-hydroxy-4-nitro-benzaldehyde | PD193278 | GS-3473 | 4-nitro-3-hydroxybenzaldeh

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

3-Hydroxy-4-nitrobenzaldehyde is the aldehyde component in a study of an enantioselective thioester aldol reaction. This reaction has been catalyzed by copper(II) triflate in the presence of a chiral bisoxazoline ligand. The product has been used as a chromophoric substrate for probing the catalytic mechanism of horse liver alcohol dehydrogenase.

Specifications

Synonyms

AB00841 | EN300-61110 | InChI=1/C7H5NO4/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-4,10 | DTXSID40220669 | FT-0632851 | 3-hydroxy-4-nitro benzaldehyde | 3-Hydroxy-4-nitrobenzaldehyde | 3-hydroxy-4-nitro-benzaldehyde | PD193278 | GS-3473 | 4-nitro-3-hydroxybenzaldeh

Specifications & Purity

≥97%(GC)

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

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 488184391
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184391
• Canonical Smiles: C1=CC(=C(C=C1C=O)O)[N+](=O)[O-]
• IUPAC Name: 3-hydroxy-4-nitrobenzaldehyde
• InChIKey: AUBBVPIQUDFRQI-UHFFFAOYSA-N
• INCHI: 1S/C7H5NO4/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-4,10H
• Isomeric SMILES: C1=CC(=C(C=C1C=O)O)[N+](=O)[O-]
• WGK Germany: 3
• Molecular Weight: 167.12
• Beilstein: 2556880
• Reaxy-Rn: 2556882
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2556882&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzaldehydes
• Alternative Parents: Nitrophenols Hydroxybenzaldehydes Nitroaromatic compounds Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzaldehyde - Nitrophenol - Hydroxybenzaldehyde - Benzaldehyde - Nitroaromatic compound - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aryl-aldehyde - C-nitro compound - Organic nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Aldehyde - Organic oxide - Organopnictogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzaldehydes. These are nitrobenzenes that carry an aldehyde group at any position of the benzene ring.
• 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 Methanol
• Sensitivity: Air Sensitive
• x_melt_point_char: 127-131°C
• Molecular Weight: 167.120 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 167.022 Da
• Monoisotopic Mass: 167.022 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 188.000
• 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

Frequently Asked Questions

What is the purity of this product, and how is it determined?

This product is supplied at ≥97% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 704-13-2, the molecular formula is C7H5NO4, and the molecular weight is 167.12 g/mol. InChIKey AUBBVPIQUDFRQI-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.