4-(Hydroxymethyl)benzaldehyde - ≥98% , CAS No.52010-97-6

CAS: 52010-97-6 Cat. No.: H193722 Molecular Weight: 136.15 EC Number: 815-097-2

GRADE & PURITY ≥98%

Synonyms

4-hydroxymethylbenzaidehyde | AKOS016002000 | DTXSID10966345 | a-Hydroxy-p-tolualdehyde | EN300-262820 | SCHEMBL1124751 | STL555767 | SY023702 | 4-(hydroxymethyl)benzaldehyde | 4-(hydroxymethyl)-benzaldehyde | Z1255384176 | BCP07175 | MFCD11870191 | AM803

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-hydroxymethylbenzaidehyde | AKOS016002000 | DTXSID10966345 | a-Hydroxy-p-tolualdehyde | EN300-262820 | SCHEMBL1124751 | STL555767 | SY023702 | 4-(hydroxymethyl)benzaldehyde | 4-(hydroxymethyl)-benzaldehyde | Z1255384176 | BCP07175 | MFCD11870191 | AM803

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504759249
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759249
• Canonical Smiles: C1=CC(=CC=C1CO)C=O
• IUPAC Name: 4-(hydroxymethyl)benzaldehyde
• InChIKey: ZFHUHPNDGVGXMS-UHFFFAOYSA-N
• INCHI: 1S/C8H8O2/c9-5-7-1-2-8(6-10)4-3-7/h1-5,10H,6H2
• Isomeric SMILES: C1=CC(=CC=C1CO)C=O
• Molecular Weight: 136.15
• Reaxy-Rn: 878348
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=878348&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyl alcohols
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl alcohols
• Alternative Parents: Benzoyl derivatives Benzaldehydes Primary alcohols Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl alcohol - Benzoyl - Benzaldehyde - Aryl-aldehyde - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Aldehyde - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.
• 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

• Molecular Weight: 136.150 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 136.052 Da
• Monoisotopic Mass: 136.052 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 104.000
• 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. Zhaocheng Li, Jiyuan Gao, Zexing Xiang, Honglei Zhang, Yibei Wang, Xuefei Zhang.  (2020)  A pH-responsive polymer linked with immunomodulatory drugs: synthesis, characteristics and in vitro biocompatibility.  JOURNAL OF APPLIED TOXICOLOGY,  41  (5): (724-735).  [PMID:32776438] [10.1002/jat.4042]