4-Acetamidobenzaldehyde - ≥98%(GC) , CAS No.122-85-0

CAS: 122-85-0 Cat. No.: A151024 Molecular Weight: 163.18 Beilstein Registry Number: 14(2)25 EC Number: 204-579-2

GRADE & PURITY ≥98%(GC)

Synonyms

4-Acetamidobenzaldehyde | 4-acetamido-benzaldehyde | 4-Acetomidobenzaldehyde | A804975 | Benzaldehyde, 4-acetamido- | InChI=1/C9H9NO2/c1-7(12)10-9-4-2-8(6-11)3-5-9/h2-6H,1H3,(H,10,12 | p-(Acetylamino)benzaldehyde | 2-Amino benzimidazole | AI3-18873 | Z104

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

4-Acetamidobenzaldehyde | 4-acetamido-benzaldehyde | 4-Acetomidobenzaldehyde | A804975 | Benzaldehyde, 4-acetamido- | InChI=1/C9H9NO2/c1-7(12)10-9-4-2-8(6-11)3-5-9/h2-6H, 1H3, (H, 10, 12 | p-(Acetylamino)benzaldehyde | 2-Amino benzimidazole | AI3-18873 | Z104

Specifications & Purity

≥98%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488184838
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184838
• Canonical Smiles: CC(=O)NC1=CC=C(C=C1)C=O
• IUPAC Name: N-(4-formylphenyl)acetamide
• InChIKey: SKLUWKYNZNXSLX-UHFFFAOYSA-N
• INCHI: 1S/C9H9NO2/c1-7(12)10-9-4-2-8(6-11)3-5-9/h2-6H,1H3,(H,10,12)
• Isomeric SMILES: CC(=O)NC1=CC=C(C=C1)C=O
• WGK Germany: 3
• Molecular Weight: 163.18
• Beilstein: 14(2)25
• Reaxy-Rn: 387304
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=387304&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Acetanilides
• Alternative Parents: N-acetylarylamines Benzoyl derivatives Benzaldehydes Acetamides Secondary carboxylic acid amides Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acetanilide - N-acetylarylamine - Benzaldehyde - Benzoyl - N-arylamide - Aryl-aldehyde - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Aldehyde - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.
• 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: Solubility in Methanol very faint turbidity
• Sensitivity: air sensitive
• Melt Point(°C): 154-158°C
• Molecular Weight: 163.170 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 163.063 Da
• Monoisotopic Mass: 163.063 Da
• Topological Polar Surface Area: 46.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 171.000
• 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. Guanyu Chi, Yinghua Lv, Shuang Chao, Chenxi Hou, Yuxin Pei, Zhichao Pei.  (2022)  Glyconanoparticles with Activatable Near-Infrared Probes for Tumor-Cell Imaging and Targeted Drug Delivery.  International Journal of Nanomedicine,      [PMID:35401000] [10.2147/IJN.S337082]

2. Xinyue Zhao, Lulu Ning, Xiaoman Zhou, Zhihui Song, Jianjian Zhang, Feng Guan, Xiao-Feng Yang.  (2021)  An Activatable Near-Infrared Fluorescence Hydrogen Sulfide (H2S) Donor for Imaging H2S Release and Inhibiting Inflammation in Cells.  ANALYTICAL CHEMISTRY,      [PMID:33689305] [10.1021/acs.analchem.0c05081]

3. Zhaolei Zhang, Fengyan Fang, Pingping Zhang, Xiaokang Zhang, Hongchao Ma, Yanhui Wei.  (2024)  Synergistic effect of inner filtering effect and host-guest interaction based on β-cyclodextrin fluorophore for promoted 4-nitrophenol detection.  COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS,      [PMID:] [10.1016/j.colsurfa.2024.134087]