5-Bromo-2-furaldehyde - ≥98% , CAS No.1899-24-7

CAS: 1899-24-7 Cat. No.: B111879 Molecular Weight: 174.98 Beilstein Registry Number: 17(5)9,320 EC Number: 628-757-8

GRADE & PURITY ≥98%

Synonyms

2-Furaldehyde, 5-bromo- | 5-Bromofurfural | 5-bromo-furfural | AC-25746 | Q-101287 | 5-bromo-2-furfural | 5-bromo-furan-2-carbaldehyde | 5-bromofuran-2-carbaldehyde | SY008053 | Furfural, 5-bromo- | Z57041993 | BB 0254817 | J-800027 | STR06646 | Tox21_112

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

5-Bromo-2-furaldehyde may be employed for the following syntheses: ? 5-substituted 2-furaldehydes ? anilines, through a novel one-pot, two-step amination/Diels-Alder procedure ? 5-(5’,8’-dimethyl-9’-tert-butoxycarbonyl-9’H-carbazol-3’-yl)-furan-2-carbaldehyde ? 5-(6-hydroxyhexyl)-2-furaldehyde ? 5-methylsulfonyl-2-furaldehyde ? 5-phenylsulfonyl-2-furaldehyde ? 5-(4-acetamidobenzylsulfonyl)-2-furaldehyde ? 5-iodo-2-furaldehyde

Specifications

Synonyms

2-Furaldehyde, 5-bromo- | 5-Bromofurfural | 5-bromo-furfural | AC-25746 | Q-101287 | 5-bromo-2-furfural | 5-bromo-furan-2-carbaldehyde | 5-bromofuran-2-carbaldehyde | SY008053 | Furfural, 5-bromo- | Z57041993 | BB 0254817 | J-800027 | STR06646 | Tox21_112

Specifications & Purity

≥98%

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

≥98%

Names and Identifiers

• Canonical Smiles: C1=C(OC(=C1)Br)C=O
• IUPAC Name: 5-bromofuran-2-carbaldehyde
• InChIKey: WJTFHWXMITZNHS-UHFFFAOYSA-N
• INCHI: 1S/C5H3BrO2/c6-5-2-1-4(3-7)8-5/h1-3H
• Isomeric SMILES: C1=C(OC(=C1)Br)C=O
• WGK Germany: 3
• Molecular Weight: 174.98
• Beilstein: 17(5)9,320
• Reaxy-Rn: 108403
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=108403&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: Aryl bromides Heteroaromatic compounds Furans Oxacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-aldehyde - Aryl halide - Aryl bromide - Heteroaromatic compound - Furan - Oxacycle - Organoheterocyclic compound - Organic oxide - Hydrocarbon derivative - Organobromide - Organohalogen compound - 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: 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

Associated Targets(Human)

F2 Tclin Thrombin (11687 Activities)

Discover Target: F2

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SLC6A1 Tclin GABA transporter 1 (308 Activities)

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METAP1 Tchem Methionine aminopeptidase 1 (614 Activities)

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METAP2 Tchem Methionine aminopeptidase 2 (1512 Activities)

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Calu-6 (398 Activities)

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CAPAN-1 (772 Activities)

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A-431 (6446 Activities)

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HaCaT (4069 Activities)

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MeWo (235 Activities)

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Associated Targets(non-human)

murA UDP-N-acetylglucosamine 1-carboxyvinyltransferase (389 Activities)

Discover Target: murA

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Pseudomonas aeruginosa (123386 Activities)

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Staphylococcus aureus (210822 Activities)

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Escherichia coli (133304 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Air Sensitive
• Boil Point(°C): 112°C
• Melt Point(°C): 80-85°C
• Molecular Weight: 174.980 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 173.932 Da
• Monoisotopic Mass: 173.932 Da
• Topological Polar Surface Area: 30.200 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 94.400
• 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. Wang Dongdong, Al-Mamun Mohammad, Gong Wanbing, Lv Yang, Chen Chun, Lin Yue, Wang Guozhong, Zhang Haimin, Zhao Huijun.  (2021)  Converting Co2+-impregnated g-C3N4 into N-doped CNTs-confined Co nanoparticles for efficient hydrogenation rearrangement reactions of furanic aldehydes.  Nano Research,  14  (8): (2846-2852).  [PMID:] [10.1007/s12274-021-3298-y]

2. Xiuquan Jia, Jiping Ma, Min Wang, Xiaofang Li, Jin Gao, Jie Xu.  (2016)  Alkali α-MnO2/NaxMnO2 collaboratively catalyzed ammoxidation–Pinner tandem reaction of aldehydes.  Catalysis Science & Technology,  6  (20): (7429-7436).  [PMID:] [10.1039/C6CY00874G]