p-Chlorobenzaldehyde - ≥98% , CAS No.104-88-1

CAS: 104-88-1 Cat. No.: C104155 Formula: C₇H₅OCl Molecular Weight: 140.57 Beilstein Registry Number: 385858 EC Number: 203-247-4

GRADE & PURITY ≥98%

Synonyms

PCAD | W-108802 | 4-Chlorbenzaldehyd | MFCD00003379 | D77694 | 4-Chlorobenzaldehyd | 4-Chlorobenzaldehyde | 4-chloro-benzaldehyde | 4-formylchlorobenzene | STR00145 | CHLOROBENZALDEHYDE, 4- | EC 203-247-4 | AI3-52280 | bmse001029 | p-Chlorobenzenecarboxal

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

4-Chlorobenzaldehyde reacts with 3-tert-butyl-N-4-chlorobenzyl-1-phenyl-1H-pyrazol-5-amine to form (E)-3-tert-Butyl-4-(4-chlorobenzyl)-N-(4-chlorobenzylidene)-1-phenyl-1H-pyrazol-5-amine by a microwave-mediated reaction.

Specifications

Synonyms

PCAD | W-108802 | 4-Chlorbenzaldehyd | MFCD00003379 | D77694 | 4-Chlorobenzaldehyd | 4-Chlorobenzaldehyde | 4-chloro-benzaldehyde | 4-formylchlorobenzene | STR00145 | CHLOROBENZALDEHYDE, 4- | EC 203-247-4 | AI3-52280 | bmse001029 | p-Chlorobenzenecarboxal

Specifications & Purity

≥98%

Storage

Room temperature,Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488180542
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180542
• Canonical Smiles: C1=CC(=CC=C1C=O)Cl
• IUPAC Name: 4-chlorobenzaldehyde
• InChIKey: AVPYQKSLYISFPO-UHFFFAOYSA-N
• INCHI: 1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H
• Isomeric SMILES: C1=CC(=CC=C1C=O)Cl
• WGK Germany: 2
• RTECS: CU5076000
• UN Number: 2811
• Packing Group: I
• Molecular Weight: 140.57
• Beilstein: 385858
• Reaxy-Rn: 385858
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=385858&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: monochlorobenzenes - benzaldehydes

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)

SLC6A1 Tclin GABA transporter 1 (308 Activities)

Discover Target: SLC6A1

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MPO Tchem Myeloperoxidase (1002 Activities)

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GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)

Discover Target: GBA1

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HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

Discover Target: HSD17B10

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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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Associated Targets(non-human)

Mus musculus (284745 Activities)

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B16-F10 (4610 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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 water (0.94g/L).
• Sensitivity: Moisture sensitive;Light and air Sensitive
• Refractive Index: 1.5552
• Flash Point(°F): 188.6 °F
• Flash Point(°C): 87℃
• Boil Point(°C): 213-214°C
• Melt Point(°C): 47.5°C
• Molecular Weight: 140.560 g/mol
• XLogP3: 2.100
• 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: 95.100
• 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