Furfural - ACS, ≥99% , CAS No.98-01-1

CAS: 98-01-1 Cat. No.: F100547 Formula: C₅H₄O₂ Molecular Weight: 96.08 Beilstein Registry Number: 105755 EC Number: 202-627-7

GRADE & PURITY ACS, ≥99%

Synonyms

2-furancarbaldehyde | 2-Furancarboxaldehyde | Furaldehydes [UN1199] [Poison] | Furfurylaldehyde | UNII-DJ1HGI319P | DJ1HGI319P | EINECS 202-627-7 | FURAL/PYROMUCIC ALDEHYDE | 2-Formyl furan | 2-Furil-metanale | FURFURAL [FCC] | 2-Formylofuran | FURFURAL

Storage

Protected from light,Room temperature,Argon charged,Desiccated

Shipped In

FedEx DG Service

Overview

Furfural is a heterocyclic aldehyde. It can be produced from agricultural raw materials containing pentosans and lignocellulosic feedstock. It is also obtained from xylose, via dehydration. Furan has various interesting properties, such as it thermosets easily, has physical strength and exhibits resistance to corrosion. It is a raw material for the production of various furan-based chemicals and solvents such as: · methylfuran · furfuryl alcohol · tetrahydrofurfuryl alcohol · tetrahydrofuran · methyltetrahydrofuran · dihydropyran · furoic acid

Specifications

Synonyms

2-furancarbaldehyde | 2-Furancarboxaldehyde | Furaldehydes [UN1199] [Poison] | Furfurylaldehyde | UNII-DJ1HGI319P | DJ1HGI319P | EINECS 202-627-7 | FURAL/PYROMUCIC ALDEHYDE | 2-Formyl furan | 2-Furil-metanale | FURFURAL [FCC] | 2-Formylofuran | FURFURAL

Specifications & Purity

ACS, ≥99%

Storage

Protected from light,Room temperature,Argon charged,Desiccated

Shipped In

FedEx DG Service

Grade

ACS

Purity

≥99%

Names and Identifiers

Pubchem Sid

504751316

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751316

Canonical Smiles

C1=COC(=C1)C=O

IUPAC Name

furan-2-carbaldehyde

InChIKey

HYBBIBNJHNGZAN-UHFFFAOYSA-N

INCHI

1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H

Isomeric SMILES

C1=COC(=C1)C=O

WGK Germany

2

RTECS

LT7000000

UN Number

1199

Packing Group

II

Molecular Weight

96.08

Beilstein

105755

Reaxy-Rn

105755

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=105755&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Aldehydes
          • Level6 Aryl-aldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Aldehydes
• Direct Parent: Aryl-aldehydes
• Alternative Parents: Heteroaromatic compounds Furans Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-aldehyde - Heteroaromatic compound - Furan - Oxacycle - Organoheterocyclic compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl-aldehydes. These are compounds containing an aldehyde group directly attached to an aromatic ring.
• External Descriptors: a small molecule

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

Associated Targets(Human)

TYR Tclin Tyrosinase (717 Activities)

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SLC6A1 Tclin GABA transporter 1 (308 Activities)

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MPO Tchem Myeloperoxidase (1002 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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AOX1 Tchem Aldehyde oxidase (429 Activities)

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Associated Targets(non-human)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

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SARS coronavirus 3C-like proteinase (333 Activities)

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Leishmania infantum (5912 Activities)

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Plasmodium falciparum (966862 Activities)

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Leishmania amazonensis (3813 Activities)

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Meloidogyne incognita (862 Activities)

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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Meloidogyne javanica (98 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility in water: 83 g/l (20°C) Solubility in other solvents: soluble in alcohol, ether and benzene
• Sensitivity: light and air sensitive
• Refractive Index: 1.5261
• Flash Point(°F): 136.4 °F
• Flash Point(°C): 58 °C
• Boil Point(°C): 161.7°C
• Melt Point(°C): -36.5°C
• Molecular Weight: 96.080 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 96.0211 Da
• Monoisotopic Mass: 96.0211 Da
• Topological Polar Surface Area: 30.200 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 70.500
• 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