2-Fluorobenzaldehyde - ≥98% , CAS No.446-52-6

CAS: 446-52-6 Cat. No.: F107119 Molecular Weight: 124.11 Beilstein Registry Number: 507155 EC Number: 207-171-2

GRADE & PURITY ≥98%

Synonyms

4-07-00-00559 (Beilstein Handbook Reference) | UNII-7ZX20DXB9Z | BCP27434 | BP-12637 | MFCD00003302 | C7H5FO | O-Fluorobenzaldehyde;Benzaldehyde, 2-fluoro- | Z104476570 | PS-9212 | AC-10794 | 2-fluoro benzaldehyde | PD196484 | A15575 | Benzaldehyde,2-fluo

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

4-07-00-00559 (Beilstein Handbook Reference) | UNII-7ZX20DXB9Z | BCP27434 | BP-12637 | MFCD00003302 | C7H5FO | O-Fluorobenzaldehyde;Benzaldehyde, 2-fluoro- | Z104476570 | PS-9212 | AC-10794 | 2-fluoro benzaldehyde | PD196484 | A15575 | Benzaldehyde, 2-fluo

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488184051
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184051
• Canonical Smiles: C1=CC=C(C(=C1)C=O)F
• IUPAC Name: 2-fluorobenzaldehyde
• InChIKey: ZWDVQMVZZYIAHO-UHFFFAOYSA-N
• INCHI: 1S/C7H5FO/c8-7-4-2-1-3-6(7)5-9/h1-5H
• Isomeric SMILES: C1=CC=C(C(=C1)C=O)F
• WGK Germany: 3
• RTECS: CU6140000
• UN Number: 1989
• Molecular Weight: 124.11
• Beilstein: 507155
• Reaxy-Rn: 507155
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=507155&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Benzaldehydes Fluorobenzenes Aryl fluorides Vinylogous halides Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzaldehyde - Benzoyl - Aryl-aldehyde - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Vinylogous halide - Organofluoride - Organooxygen compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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)

SLC6A1 Tclin GABA transporter 1 (308 Activities)

Discover Target: SLC6A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water.
• Sensitivity: Air sensitive.
• Refractive Index: 1.5205-1.5225
• Flash Point(°F): 131 °F
• Flash Point(°C): 55℃
• Boil Point(°C): 172-174°C
• Melt Point(°C): -44.5°C
• Molecular Weight: 124.110 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 124.032 Da
• Monoisotopic Mass: 124.032 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 103.000
• 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. Shi Zhou, Yiting Zhu, Haoran Hu, Chenghan Li, Jie Jiang, Jianyu Huang, Biao Zhang.  (2023)  Tuning the LiF content in the SEI by engineering the molecular structures of porous organic polymers for solid-state lithium metal batteries.  Journal of Materials Chemistry A,  11  (11): (5636-5644).  [PMID:] [10.1039/D2TA09896B]

2. Haiwen Li, Junhu Xin, Yuhang Xue, Cunde Wang.  (2022)  DBU-Mediated Domino Annulation Reaction of 2-Amino-4H-chromen-4-ones and Aromatic Aldehydes for Synthesis of Polysubstituted 3-Hydroxy-5H-chromeno[2,3-b]pyridinones.  JOURNAL OF ORGANIC CHEMISTRY,      [PMID:35960790] [10.1021/acs.joc.2c01152]