3,4-Dichlorobenzaldehyde - ≥97% , CAS No.6287-38-3

CAS: 6287-38-3 Cat. No.: D100689 Molecular Weight: 175.01 Beilstein Registry Number: 636379 EC Number: 228-520-5

GRADE & PURITY ≥97%

Synonyms

A834060 | CAS-6287-38-3 | M,P-DICHLOROBENZALDEHYDE | MLS002415698 | STL286531 | STR00782 | Tox21_200040 | NSC 8763 | Benzaldehyde, 3,4-dichloro- | D0332 | Z57887872 | NCGC00091729-02 | NCGC00091729-01 | 3,4-Dichloro benzaldehyde | D77681 | DICHLOROBENZALD

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

A834060 | CAS-6287-38-3 | M, P-DICHLOROBENZALDEHYDE | MLS002415698 | STL286531 | STR00782 | Tox21_200040 | NSC 8763 | Benzaldehyde, 3, 4-dichloro- | D0332 | Z57887872 | NCGC00091729-02 | NCGC00091729-01 | 3, 4-Dichloro benzaldehyde | D77681 | DICHLOROBENZALD

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488182778
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182778
• Canonical Smiles: C1=CC(=C(C=C1C=O)Cl)Cl
• IUPAC Name: 3,4-dichlorobenzaldehyde
• InChIKey: ZWUSBSHBFFPRNE-UHFFFAOYSA-N
• INCHI: 1S/C7H4Cl2O/c8-6-2-1-5(4-10)3-7(6)9/h1-4H
• Isomeric SMILES: C1=CC(=C(C=C1C=O)Cl)Cl
• WGK Germany: 3
• UN Number: 1759
• Packing Group: I
• Molecular Weight: 175.01
• Beilstein: 636379
• Reaxy-Rn: 636379
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=636379&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Benzoyl derivatives Benzaldehydes Aryl chlorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1,2-dichlorobenzene - Benzoyl - Benzaldehyde - Aryl-aldehyde - 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 dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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

Associated Targets(Human)

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)

Discover Target: PLK1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)

Discover Target: PIN1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HepG2 (196354 Activities)

Explore this target

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CSNK2B Tbio Casein kinase II alpha/beta (1504 Activities)

Discover Target: CSNK2B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Sensitivity: Air sensitive.
• Flash Point(°F): 275 °F
• Flash Point(°C): 135℃
• Boil Point(°C): 247-248°C
• Melt Point(°C): 44°C
• Molecular Weight: 175.010 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 173.964 Da
• Monoisotopic Mass: 173.964 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 127.000
• 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. Yuqing Shen, Chaoping Yuan, Xianyi Zhu, Qin Chen, Shenjun Lu, Haibo Xie.  (2021)  Engineering cellulose into water soluble poly(protic ionic liquid) electrolytes in the DBU/CO2/DMSO solvent system as an organocatalyst for the Knoevenagel condensation reaction.  GREEN CHEMISTRY,  23  (24): (9922-9934).  [PMID:] [10.1039/D1GC03148A]

2. Li Wang, Yi Zeng, Ruiqi yin, Yi Zheng, Zhen Li, Lihua Zhou, Guilong Yan, Zhenyu Li, Jingyu Chen, Jingjuan Lai, Dong Li, Dong Xiang, Chunxia Zhao, Hui Li, Bo Yu, Xuezhong Zhang, Han Li, Xungai Wang, Yuanpeng Wu.  (2025)  Phase-Selective Organogelators with pH-Triggered Recovery for Efficient Oil Spill Treatment.  LANGMUIR,      [PMID:40386986] [10.1021/acs.langmuir.5c01318]