4'-Chlorobiphenyl-4-carbaldehyde - ≥98% , CAS No.80565-30-6

CAS: 80565-30-6 Cat. No.: C304694 Molecular Weight: 216.66 EC Number: 800-325-5

GRADE & PURITY ≥98%

Synonyms

BB 0222402 | 4'-Chloro-biphenyl-4-carbaldehyde, AldrichCPR | AR2045 | 4'-Chloro-biphenyl-4-carboxaldehyde | 4'-CHLOROBIPHENYL-4-CARBOXALDEHYDE | [1,1'-Biphenyl]-4-carboxaldehyde, 4'-chloro- | A839948 | SY014055 | 4'-Chloro[1,1'-biphenyl]-4-carbaldehyde #

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

BB 0222402 | 4'-Chloro-biphenyl-4-carbaldehyde, AldrichCPR | AR2045 | 4'-Chloro-biphenyl-4-carboxaldehyde | 4'-CHLOROBIPHENYL-4-CARBOXALDEHYDE | [1, 1'-Biphenyl]-4-carboxaldehyde, 4'-chloro- | A839948 | SY014055 | 4'-Chloro[1, 1'-biphenyl]-4-carbaldehyde #

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488190531
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190531
• Canonical Smiles: C1=CC(=CC=C1C=O)C2=CC=C(C=C2)Cl
• IUPAC Name: 4-(4-chlorophenyl)benzaldehyde
• InChIKey: UXCMNUUPBMYDLJ-UHFFFAOYSA-N
• INCHI: 1S/C13H9ClO/c14-13-7-5-12(6-8-13)11-3-1-10(9-15)2-4-11/h1-9H
• Isomeric SMILES: C1=CC(=CC=C1C=O)C2=CC=C(C=C2)Cl
• Molecular Weight: 216.66
• Reaxy-Rn: 4396225
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4396225&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorinated biphenyls
• Alternative Parents: Benzoyl derivatives Benzaldehydes Chlorobenzenes Aryl chlorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorinated biphenyl - Benzaldehyde - Benzoyl - Chlorobenzene - Halobenzene - Aryl-aldehyde - Aryl halide - Aryl chloride - Organohalogen compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organochloride - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorinated biphenyls. These are organic compounds containing at least one chlorine atom attached to either benzene ring of the biphenyl moiety.
• 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 Dimethylformamide
• Sensitivity: air sensitive
• Melt Point(°C): 116 °C
• Molecular Weight: 216.660 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 216.034 Da
• Monoisotopic Mass: 216.034 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 201.000
• 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. Yong Song, Zhiyuan Jin, Jinsong Li, Wenjia Hao, Jiao Huang, Bo Jin, Rufang Peng.  (2024)  Low-Temperature Continuous Mechanochemical Synthesis of Hydantoin-Based Active Pharmaceutical Ingredients by Spiral Gas–Solid Two-Phase Flow.  ACS Sustainable Chemistry & Engineering,      [PMID:] [10.1021/acssuschemeng.4c06480]