2-Hydroxy-4-methylbenzaldehyde - ≥98%(GC) , CAS No.698-27-1

CAS: 698-27-1 Cat. No.: H124155 Molecular Weight: 136.15 EC Number: 211-813-7

GRADE & PURITY ≥98%(GC)

Synonyms

2,4-Cresotaldehyde | FEMA No. 3697 | AM84040 | Q15634117 | 4-Methylsalicyclic aldehyde | CL8286 | Z1203159482 | 2-Hydroxy-4-methylbenzenecarboxaldehyde | Homosalicylaldehyde, m- | SCHEMBL225766 | DTXSID2074407 | UNII-9N0S26G61J | DS-11894 | EINECS 211-813

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

2, 4-Cresotaldehyde | FEMA No. 3697 | AM84040 | Q15634117 | 4-Methylsalicyclic aldehyde | CL8286 | Z1203159482 | 2-Hydroxy-4-methylbenzenecarboxaldehyde | Homosalicylaldehyde, m- | SCHEMBL225766 | DTXSID2074407 | UNII-9N0S26G61J | DS-11894 | EINECS 211-813

Specifications & Purity

≥98%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504753750
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753750
• Canonical Smiles: CC1=CC(=C(C=C1)C=O)O
• IUPAC Name: 2-hydroxy-4-methylbenzaldehyde
• InChIKey: JODRRPJMQDFCBJ-UHFFFAOYSA-N
• INCHI: 1S/C8H8O2/c1-6-2-3-7(5-9)8(10)4-6/h2-5,10H,1H3
• Isomeric SMILES: CC1=CC(=C(C=C1)C=O)O
• WGK Germany: 3
• Molecular Weight: 136.15
• Reaxy-Rn: 2040674
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2040674&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Aldehydes
          • Level6 Aryl-aldehydes
            • Level7 Benzaldehydes
              • Level8 Hydroxybenzaldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Aldehydes - Aryl-aldehydes - Benzaldehydes
• Direct Parent: Hydroxybenzaldehydes
• Alternative Parents: Meta cresols Benzoyl derivatives Toluenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzaldehyde - M-cresol - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Phenol - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl 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: Soluble in Methanol
• Sensitivity: Air Sensitive
• Boil Point(°C): 223°C
• Melt Point(°C): 60.0-64.0°C
• Molecular Weight: 136.150 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• 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: 122.000
• 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. Liduo Chen, Jinyan Tan, Tianyu Lan, Hongliang Huo, Liyuan Sun, Yan Jiang, Na Zhang, Cuiqin Li, Jun Wang.  (2023)  Effect of Ligand Structure on Ethylene Oligomerization over Salicylaldehyde Imine Nickel Complexes: Experiments and Calculations.  APPLIED ORGANOMETALLIC CHEMISTRY,  37  (12): (e7276).  [PMID:] [10.1002/aoc.7276]

2. Long Yu, Ruoxuan Guo, Yaru Yuan, Pengchen Su, Xin Li, Yuejie Ai, Mingtai Sun, Xiangke Wang, Dejian Huang, Suhua Wang.  (2022)  Methyl position affect the fluorescence performance of HBT derivatives for the detection of hypochlorite under alkaline condition.  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,      [PMID:35797952] [10.1016/j.saa.2022.121583]

3. Zhichao Zeng, Ruiyue Ma, Chun Liu, Yongqian Xu, Hongjuan Li, Fengyu Liu, Shiguo Sun.  (2017)  A crab-like fluorescent probe for Ga(III) detection in body fluids and biological tissues.  SENSORS AND ACTUATORS B-CHEMICAL,      [PMID:] [10.1016/j.snb.2017.04.179]