3-Formylbenzoic acid - ≥97% , CAS No.619-21-6

CAS: 619-21-6 Cat. No.: F113826 Peso molecular: 150.13 Beilstein Registry Number: 2206413 Número EC: 210-585-6

GRADE & PURITY ≥97%

Synonyms

HB95GRM95D | Isophthalaldehydic acid | m-Formyl benzoic acid | EINECS 210-585-6 | 3-FormylbenzoicAcid | 3-FORMYLBENZOIC ACID | 3-Formyl-benzoic acid | 3-formyl benzoic acid | 3-Carboxybenzaldehyde | Benzoic acid, 3-formyl- | m-CARBOXYBENZALDEHYDE | UNII-H

Storage

Argon charged,Room temperature

Shipped In

Normal

Descripción general

3-Formylbenzoic acid is a polar aromatic aldehyde used in the synthesis of 3-hydroxymethylbenzoic acid via reduction. 

Application：

3-Formylbenzoic acid was used in the synthesis of:
bicyclic cis-2-azetidinone derivatives via Ugi 4-centre 3-component reaction
porphyrin capped with a steroidal superstructure bearing convergent hydroxy groups
3-[(4-amino-1,2-dihydro-1-oxo-2-phenyl-1,2,4-triazolo[4,3-a]quinoxalin-6-yl)amino]methylbenzoic acid

Specifications

Sinónimos

HB95GRM95D | Isophthalaldehydic acid | m-Formyl benzoic acid | EINECS 210-585-6 | 3-FormylbenzoicAcid | 3-FORMYLBENZOIC ACID | 3-Formyl-benzoic acid | 3-formyl benzoic acid | 3-Carboxybenzaldehyde | Benzoic acid, 3-formyl- | m-CARBOXYBENZALDEHYDE | UNII-H

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488181533
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181533
• Sonrisas canónicas: C1=CC(=CC(=C1)C(=O)O)C=O
• IUPAC Name: 3-formylbenzoic acid
• InChIKey: UHDNUPHSDMOGCR-UHFFFAOYSA-N
• INCHI: 1S/C8H6O3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H,(H,10,11)
• Isómeros SMILES: C1=CC(=CC(=C1)C(=O)O)C=O
• WGK Alemania: 3
• Peso molecular: 150.13
• Beilstein: 2206413
• Reaxy-Rn: 2206413
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2206413&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Benzoyl derivatives Benzaldehydes Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - Benzoyl - Benzaldehyde - Aryl-aldehyde - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aldehyde - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl 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

Objetivos asociados (humanos)

UNG Tbio Uracil-DNA glycosylase (29 Activities)

Discover Target: UNG

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

Objetivos asociados (no humanos)

Meloidogyne incognita (862 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in methanol (100 mg/mL) gives a clear to slightly hazy, colorless to very faintly brown.
• Sensibilidad: air sensitive
• Punto de fusión (°C): 172-176°C
• Peso molecular: 150.130 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 150.032 Da
• Monoisotopic Mass: 150.032 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 165.000
• 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

Referencias

1. Qiuqun Liang, Zheng Liu, Chuxin Liang, Guo-Cheng Han, Shufen Zhang, Xiao-Zhen Feng.  (2023)  Electrochemical Simultaneous Detection of Paracetamol and 4- aminophenol Based on bis-Schiff Base Cobalt Complex.  International Journal of Electrochemical Science,      [PMID:] [10.20964/2019.08.15]

2. Xinqi Luan, Xuehui Jia, Syed Jalil Shah, Jingyu Bao, Xin Yu, Ruimeng Wang, Zhongfeng Shi, Qi Pan, Liqin Zhou, Zhongxing Zhao, Zhenxia Zhao.  (2025)  3D high-positive-potential spatial strategy enhanced the performance of U66N-FT/COF composites for synergistic adsorption of toluene and formaldehyde: An experimental and theoretical study.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2025.168884]