3-(4-Chlorophenyl)propiolic Acid - ≥97% , CAS No.3240-10-6

CAS: 3240-10-6 Cat. No.: C404131 分子式: C₉H₅ClO₂ 分子量: 180.59 EC番号: 841-890-8

GRADE & PURITY ≥97%

Synonyms

EN300-743518 | Propiolic acid, (p-chlorophenyl)- (8CI) | 3-(4-CHLOROPHENYL)PROPIOLIC ACID | 2-Propynoic acid, 2-(4-chlorophenyl)- | UNII-4GM85LD7I6 | (4-CHLOROPHENYL)-2-PROPYNOIC ACID | p-Chlorophenylpropiolic acid | 3-(4-chlorophenyl)prop-2-ynoic acid |

Storage

Room temperature

Specifications

同義語

EN300-743518 | Propiolic acid, (p-chlorophenyl)- (8CI) | 3-(4-CHLOROPHENYL)PROPIOLIC ACID | 2-Propynoic acid, 2-(4-chlorophenyl)- | UNII-4GM85LD7I6 | (4-CHLOROPHENYL)-2-PROPYNOIC ACID | p-Chlorophenylpropiolic acid | 3-(4-chlorophenyl)prop-2-ynoic acid |

仕様と純度

≥97%

保管条件

Room temperature

純度

≥97%

名前と識別子

パブケム・シド

488182492

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488182492

カノニカル・スマイル

C1=CC(=CC=C1C#CC(=O)O)Cl

IUPAC Name

3-(4-chlorophenyl)prop-2-ynoic acid

InChIKey

HXUUKDJAFBRYMD-UHFFFAOYSA-N

INCHI

1S/C9H5ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,(H,11,12)

異性体SMILES

C1=CC(=CC=C1C#CC(=O)O)Cl

分子量

180.59

Reaxy-Rn

1869077

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1869077&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Aryl chlorides Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Aryl halide - Aryl chloride - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene 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

作用メカニズム

化学的性質と物理的性質

• 融点（°C）: 191 °C
• 分子量: 180.590 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 179.998 Da
• Monoisotopic Mass: 179.998 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 227.000
• 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

よくある質問

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 3240-10-6, the molecular formula is C9H5ClO2, and the molecular weight is 180.59 g/mol. InChIKey HXUUKDJAFBRYMD-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.