4-Aminobenzaldehyde - ≥98% , CAS No.556-18-3

CAS: 556-18-3 Cat. No.: A303975 Molecular Weight: 121.14 EC Number: 209-115-2

GRADE & PURITY ≥98%

Synonyms

STL163885 | 4-14-00-00048 (Beilstein Handbook Reference) | 74Q1671TS1 | 4-azanylbenzaldehyde | NSC 45163 | Q21099246 | UNII-74Q1671TS1 | HY-W076836 | P-AMINOBENZALDEHYDE | p-amino-benzaldehyde | NSC60117 | NSC-60117 | A936241 | SY003470 | A0260 | 4-Aminob

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

STL163885 | 4-14-00-00048 (Beilstein Handbook Reference) | 74Q1671TS1 | 4-azanylbenzaldehyde | NSC 45163 | Q21099246 | UNII-74Q1671TS1 | HY-W076836 | P-AMINOBENZALDEHYDE | p-amino-benzaldehyde | NSC60117 | NSC-60117 | A936241 | SY003470 | A0260 | 4-Aminob

Specifications & Purity

≥98%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 508809454
• Canonical Smiles: C1=CC(=CC=C1C=O)N
• IUPAC Name: 4-aminobenzaldehyde
• InChIKey: VATYWCRQDJIRAI-UHFFFAOYSA-N
• INCHI: 1S/C7H7NO/c8-7-3-1-6(5-9)2-4-7/h1-5H,8H2
• Isomeric SMILES: C1=CC(=CC=C1C=O)N
• Molecular Weight: 121.14
• Reaxy-Rn: 1362885
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1362885&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 Aniline and substituted anilines Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - Benzoyl - Benzaldehyde - Aryl-aldehyde - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - 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: 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)

MPO Tchem Myeloperoxidase (1002 Activities)

Discover Target: MPO

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
• Boil Point(°C): 278.1°C at 760 mmHg
• Melt Point(°C): 77-79°C
• Molecular Weight: 121.140 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 121.053 Da
• Monoisotopic Mass: 121.053 Da
• Topological Polar Surface Area: 43.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 95.100
• 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

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6. Jiahui Gu, Hong Liu, Tingyu Peng, Shun Li, Li Xu, Jianming Zhang, Long Zhang.  (2022)  Ag@CeO2–Au Nanorod Plasmonic Nanohybrids for Enhanced Photocatalytic Conversion of Benzyl Alcohol to Benzaldehyde.  ACS Applied Nano Materials,      [PMID:] [10.1021/acsanm.1c04563]

7. Ke Sun, Zhongquan Zhu, Guowei Li, Yizhi Shao, Heng Xia, Hui Deng, Jianjun Zhang, Jiangang Gao, Gaopeng Shi, Yangyang Xu.  (2025)  Orthogonal polydiacetylene (PDA) derivatives based optical chemsensors for the selective detection of cyanide.  DYES AND PIGMENTS,      [PMID:] [10.1016/j.dyepig.2025.112809]

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