Chlorohaloperidol(Cas No 59995-68-5)

Name: Chlorohaloperidol , CAS No.59995-68-5
SKU: C668115
Availability: InStock

Chlorohaloperidol , CAS No.59995-68-5

CAS: 59995-68-5 Cat. No.: C668115 分子式: C₂₁H₂₃Cl₂NO₂ 分子量: 392.3

注文可能

Synonyms

Chlorohaloperidol | 1-(4-chlorophenyl)-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butan-1-one | 1-(3-(4-Chlorobenzoyl)propyl)-4-hydroxy-4-(4-chlorophenyl)piperidine | 1-Butanone, 1-(4-chlorophenyl)-4-(4-(4-chlorophenyl)-4-hydroxy-1-piperidinyl)- | 1-(4

Storage

Room temperature

Specifications 製品の性質名前と識別子 Documentation Advanced Data Taxonomic Classification 3 D構造関連ターゲット（人間）関連ターゲット（非人間）作用メカニズム証明書（CoA、COO、BSE/TSEと分析図）化学的性質と物理的性質ソリューション計算機レビューよくある質問

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Why this grade

for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Room temperature Ships Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

同義語

保管条件

Room temperature

製品の性質

ALogP

3.8

名前と識別子

カノニカル・スマイル

C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)Cl

IUPAC Name

1-(4-chlorophenyl)-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butan-1-one

InChIKey

QETRGFJTEVVJTC-UHFFFAOYSA-N

INCHI

1S/C21H23Cl2NO2/c22-18-7-3-16(4-8-18)20(25)2-1-13-24-14-11-21(26,12-15-24)17-5-9-19(23)10-6-17/h3-10,26H,1-2,11-15H2

異性体SMILES

C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)Cl

分子量

392.3

Reaxy-Rn

1401393

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1401393&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic oxygen compounds
  - 分類 Organooxygen compounds
    - Subclass Carbonyl compounds
      - Level5 Ketones
        Level6 Aryl ketones
        Level7 Phenylketones
        Level8 Alkyl-phenylketones

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
分類	Organooxygen compounds
Subclass	Carbonyl compounds
Intermediate Tree Nodes	Ketones - Aryl ketones - Phenylketones
Direct Parent	Alkyl-phenylketones
Alternative Parents	Phenylpiperidines Butyrophenones Phenylbutylamines Aryl alkyl ketones Benzoyl derivatives Chlorobenzenes Aralkylamines Gamma-amino ketones Aryl chlorides Tertiary alcohols Trialkylamines Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Organopnictogen compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Alkyl-phenylketone - Phenylpiperidine - Butyrophenone - Phenylbutylamine - Aryl alkyl ketone - Benzoyl - Aralkylamine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Piperidine - Gamma-aminoketone - Tertiary alcohol - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Azacycle - Organohalogen compound - Amine - Organic nitrogen compound - Organopnictogen compound - Alcohol - Organic oxide - Hydrocarbon derivative - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
説明	This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
External Descriptors	Not available
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

3 D構造

分子量	392.300 g/mol
XLogP3	3.800
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	391.111 Da
Monoisotopic Mass	391.111 Da
Topological Polar Surface Area	40.500 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	449.000
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

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レビュー

よくある質問

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 59995-68-5, the molecular formula is C21H23Cl2NO2, and the molecular weight is 392.3 g/mol. InChIKey QETRGFJTEVVJTC-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.

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