3-Fluorobenzaldehyde - ≥97% , CAS No.456-48-4

CAS: 456-48-4 Cat. No.: F107121 Molecular Weight: 124.11 Beilstein Registry Number: 970178 EC Number: 207-266-9

GRADE & PURITY ≥97%

Synonyms

A826866 | AMY8742 | InChI=1/C7H5FO/c8-7-3-1-2-6(4-7)5-9/h1-5 | 3-Fluorobenzaldehyde, 97% | DTXSID9060027 | NSC 66830 | EN300-20045 | F0189 | meta-Fluorobenzaldehyde | F2190-0628 | Q18466560 | AC-10885 | MFCD00003348 | 3-fluoro benzaldehyde | m-Fluorobenza

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

A826866 | AMY8742 | InChI=1/C7H5FO/c8-7-3-1-2-6(4-7)5-9/h1-5 | 3-Fluorobenzaldehyde, 97% | DTXSID9060027 | NSC 66830 | EN300-20045 | F0189 | meta-Fluorobenzaldehyde | F2190-0628 | Q18466560 | AC-10885 | MFCD00003348 | 3-fluoro benzaldehyde | m-Fluorobenza

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488184065
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184065
• Canonical Smiles: C1=CC(=CC(=C1)F)C=O
• IUPAC Name: 3-fluorobenzaldehyde
• InChIKey: PIKNVEVCWAAOMJ-UHFFFAOYSA-N
• INCHI: 1S/C7H5FO/c8-7-3-1-2-6(4-7)5-9/h1-5H
• Isomeric SMILES: C1=CC(=CC(=C1)F)C=O
• WGK Germany: 3
• UN Number: 1989
• Molecular Weight: 124.11
• Beilstein: 970178
• Reaxy-Rn: 970178
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=970178&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 Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoyl - Benzaldehyde - Aryl-aldehyde - Halobenzene - Fluorobenzene - Aryl halide - Aryl fluoride - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Aldehyde - 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: 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)

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

• Sensitivity: Air sensitive
• Refractive Index: 1.517-1.519
• Flash Point(°F): 132.8 °F
• Flash Point(°C): 56℃
• Boil Point(°C): 173°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. Feng Yu, Yu-Long Jia, Hui-Fang Wang, Jing Zheng, Yi Cui, Xin-Yu Fang, Lin-Min Zhang, Qing-Xi Chen.  (2015)  Synthesis of Triazole Schiff’s Base Derivatives and Their Inhibitory Kinetics on Tyrosinase Activity.  PLoS One,  10  (9): (e0138578).  [PMID:26422245] [10.1371/journal.pone.0138578]

3. Yanli Yang, Keke Guo, Yifei Liu, Min Xing, Maochun Zhu, Xue Bai, Ying Lu, Yingjie Hu, Shuxia Liu.  (2024)  Polyoxometalate-Based Metal–Organic Frameworks with Both Proton Acid and Multioxidative Active Sites: Highly Efficient Catalytic Synthesis of Quinazolinones.  ACS Applied Materials & Interfaces,      [PMID:39235080] [10.1021/acsami.4c10578]