2-Chloro-6-fluorobenzaldehyde - ≥95% , CAS No.387-45-1

CAS: 387-45-1 Cat. No.: C102348 Molecular Weight: 158.56 Beilstein Registry Number: 2245530 EC Number: 206-860-5

GRADE & PURITY ≥95%

Synonyms

1,1-BIS(4-HYDROXYPHENYL)PENTANE | Z104472904 | W-106469 | 2-Chloro-6-fluorobenzaldehyde, 95% | 2-Chloro-6-fluorobenzaldehyde | 2-chloro-6-fluoro-benzaldehyde | 2chloro-6-fluorobenzaldehyde | AM20060036 | UNII-51YJ9BW8W7 | AKOS000118947 | MFCD00003306 | ST

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

2-Chloro-6-fluorobenzaldehyde undergoes piperidine catalyzed Knoevenagel condensation reaction with methyl cyanoacetate to yield methyl 2-cyano-3-dihalophenyl-2-propenoate.

Specifications

Synonyms

1, 1-BIS(4-HYDROXYPHENYL)PENTANE | Z104472904 | W-106469 | 2-Chloro-6-fluorobenzaldehyde, 95% | 2-Chloro-6-fluorobenzaldehyde | 2-chloro-6-fluoro-benzaldehyde | 2chloro-6-fluorobenzaldehyde | AM20060036 | UNII-51YJ9BW8W7 | AKOS000118947 | MFCD00003306 | ST

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Pubchem Sid: 504754207
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754207
• Canonical Smiles: C1=CC(=C(C(=C1)Cl)C=O)F
• IUPAC Name: 2-chloro-6-fluorobenzaldehyde
• InChIKey: OACPOWYLLGHGCR-UHFFFAOYSA-N
• INCHI: 1S/C7H4ClFO/c8-6-2-1-3-7(9)5(6)4-10/h1-4H
• Isomeric SMILES: C1=CC(=C(C(=C1)Cl)C=O)F
• WGK Germany: 1
• Molecular Weight: 158.56
• Beilstein: 2245530
• Reaxy-Rn: 2245530
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2245530&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 Fluorobenzenes Chlorobenzenes Aryl fluorides Aryl chlorides Vinylogous halides Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzaldehyde - Benzoyl - Chlorobenzene - Fluorobenzene - Aryl-aldehyde - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Vinylogous halide - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aldehyde - Organohalogen compound - Organochloride - Organofluoride - 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

Chemical and Physical Properties

• Sensitivity: air sensitive
• Flash Point(°F): 213°F
• Flash Point(°C): 101 °C
• Boil Point(°C): 91-93°/10mm Hg
• Melt Point(°C): 32-35°C
• Molecular Weight: 158.560 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 157.993 Da
• Monoisotopic Mass: 157.993 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 129.000
• 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. Yu Zhu, Ying Wang, Huimin Zhao, Jinli Wei, Haoyuan Chen, Maroosha Javed, Linghua Zhuang, Guowei Wang.  (2025)  Synthesis, antioxidant activity, DFT simulations, molecular docking studies of Schiff base derivatives containing 2-(2-hydrazinyl) thiazole moiety.  JOURNAL OF MOLECULAR STRUCTURE,      [PMID:] [10.1016/j.molstruc.2025.142150]