3-tert-Butylsalicylaldehyde - ≥96% , CAS No.24623-65-2

CAS: 24623-65-2 Cat. No.: I133759 Molecular Weight: 178.23 EC Number: 628-900-4

GRADE & PURITY ≥96%

Synonyms

STL557481 | AS-20056 | 2-Hydroxy-3-tert-butylbenzaldehyde | 3-tert-Butyl-2-hydroxybenzaldehyde, 96% | BBL103671 | A817407 | ROILLNJICXGZQQ-UHFFFAOYSA-N | B4016 | SCHEMBL173039 | SY041191 | AMY20296 | 2-hydroxy-3-tert.butylbenzaldehyde | DTXSID20394938 | A

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

3-tert-Butyl-2-hydroxybenzaldehyde is a mono-tert-butyl substituted 2-hydroxybenzaldehyde that can be synthesized using ethylbromide and 2-tert-butylphenol.
Usually used in the synthesis of 5-bromo-3-tert-butyl-2-hydroxybenzaldehyde,3-tert-butyl-5-(chloro-methyl)-2- hydroxybenzaldehyde,chiral Schiff base-titanium alkoxide catalysts.

Specifications

Synonyms

STL557481 | AS-20056 | 2-Hydroxy-3-tert-butylbenzaldehyde | 3-tert-Butyl-2-hydroxybenzaldehyde, 96% | BBL103671 | A817407 | ROILLNJICXGZQQ-UHFFFAOYSA-N | B4016 | SCHEMBL173039 | SY041191 | AMY20296 | 2-hydroxy-3-tert.butylbenzaldehyde | DTXSID20394938 | A

Specifications & Purity

≥96%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504762660
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762660
• Canonical Smiles: CC(C)(C)C1=CC=CC(=C1O)C=O
• IUPAC Name: 3-tert-butyl-2-hydroxybenzaldehyde
• InChIKey: ROILLNJICXGZQQ-UHFFFAOYSA-N
• INCHI: 1S/C11H14O2/c1-11(2,3)9-6-4-5-8(7-12)10(9)13/h4-7,13H,1-3H3
• Isomeric SMILES: CC(C)(C)C1=CC=CC(=C1O)C=O
• WGK Germany: 3
• Molecular Weight: 178.23
• Reaxy-Rn: 1944321
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1944321&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: Phenylpropanes Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids Vinylogous acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzaldehyde - Phenylpropane - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 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

• Sensitivity: Air sensitive
• Refractive Index: 1.544
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 78-79 °C/1 mmHg
• Molecular Weight: 178.230 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 178.099 Da
• Monoisotopic Mass: 178.099 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 181.000
• 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. Chaoping Li, Jintao Hu, Cheng Tang, Zewei Liu, Xia Li, Sijie Liu, Rong Tan.  (2023)  Thermo-Switchable Pickering Emulsion Stabilized by Smart Janus Nanosheets for Controllable Interfacial Catalysis.  ACS Sustainable Chemistry & Engineering,      [PMID:] [10.1021/acssuschemeng.3c03703]

2. Yabing Tian, Chen Xing, Wenxiang Wang, Shiguo Zhang, Yan Zhang.  (2022)  A highly crosslinked, mesoporous poly(ionic liquid) containing salen–Pd for efficient, eco-friendly Suzuki–Miyaura coupling reactions.  NEW JOURNAL OF CHEMISTRY,  46  (18): (8855-8862).  [PMID:] [10.1039/D2NJ00695B]

3. Yong Xie, Rui-Xia Yang, Nian-Yu Huang, Hua-Jun Luo, Wei-Qiao Deng.  (2014)  Efficient fixation of CO2 at mild conditions by a Cr-conjugated microporous polymer.  Journal of Energy Chemistry,      [PMID:] [10.1016/S2095-4956(14)60113-3]