3-Chlorobenzaldehyde - ≥98%(GC) , CAS No.587-04-2

CAS: 587-04-2 Cat. No.: C154036 Molecular Weight: 140.57 Beilstein Registry Number: 507098 EC Number: 209-596-9

GRADE & PURITY ≥98%(GC)

Synonyms

m-Chlorobenzenecarboxaldehyde | Benzaldehyde, 3-chloro- | AKOS000119909 | 3-CHLOROPHENYLCARBOXALDEHYDE | STR00144 | A25258 | QPX6TA6X3R | FT-0615453 | m-Chlorobenzaldehyde | Q2976906 | MFCD00003350 | CCRIS 8613 | SCHEMBL40399 | STL185606 | 3-CHLOROBENZALD

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

Application：

3-Chlorobenzaldehyde, is used as a medicine, dye intermediates and speciality chemicals. It is mainly used to produce medicine material and intermediate, chloral alcoholate and intermediate of acid mordant azurine-6B on dyestuff.

Specifications

Synonyms

m-Chlorobenzenecarboxaldehyde | Benzaldehyde, 3-chloro- | AKOS000119909 | 3-CHLOROPHENYLCARBOXALDEHYDE | STR00144 | A25258 | QPX6TA6X3R | FT-0615453 | m-Chlorobenzaldehyde | Q2976906 | MFCD00003350 | CCRIS 8613 | SCHEMBL40399 | STL185606 | 3-CHLOROBENZALD

Specifications & Purity

≥98%(GC)

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488181357
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181357
• Canonical Smiles: C1=CC(=CC(=C1)Cl)C=O
• IUPAC Name: 3-chlorobenzaldehyde
• InChIKey: SRWILAKSARHZPR-UHFFFAOYSA-N
• INCHI: 1S/C7H5ClO/c8-7-3-1-2-6(4-7)5-9/h1-5H
• Isomeric SMILES: C1=CC(=CC(=C1)Cl)C=O
• WGK Germany: 2
• Molecular Weight: 140.57
• Beilstein: 507098
• Reaxy-Rn: 507098
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=507098&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 Chlorobenzenes Aryl chlorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoyl - Benzaldehyde - Aryl-aldehyde - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Aldehyde - 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: a chloroaromatic compound

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: It is soluble in alcohol, ether, and acetone. Insoluble in water.
• Sensitivity: Air Sensitive
• Refractive Index: n20/D 1.563 (lit.)
• Flash Point(°F): 190.4 °F
• Flash Point(°C): 88°C(lit.)
• Boil Point(°C): 214°C(lit.)
• Melt Point(°C): 9-12 °C (lit.)
• Molecular Weight: 140.560 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 140.003 Da
• Monoisotopic Mass: 140.003 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 103.000
• 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. Zhu Anlian, Li Qixing, Feng Wanlu, Fan Dongshuang, Li Lingjun.  (2020)  Biocompatible Ionic Liquid Promote One-Pot Synthesis of 2-Amino-4H-Chromenes Under Ambient Conditions.  CATALYSIS LETTERS,  151  (3): (720-733).  [PMID:] [10.1007/s10562-020-03332-7]

2. Satish Gudala, Miao Dong, Xinrui Lin, Ruotong Liu, Annadurai Vinothkanna, Anubhuti Jha, Archi Sharma, Dazhuang Wang, Xinghua Liu, Jianxin Yang.  (2024)  1,2,4-Triazolo-quinazolinones as Effective Antifoulants: Molecular Design, Synthesis, and Biological Evaluation.  LANGMUIR,      [PMID:39012063] [10.1021/acs.langmuir.4c01393]