3-(4-Chloro-3-fluorophenyl)propionic acid - ≥98% , CAS No.881189-65-7

CAS: 881189-65-7 Cat. No.: C139387 分子式: C₉H₈ClFO₂ 分子量: 202.61 EC番号: 691-942-7

GRADE & PURITY ≥98%

Synonyms

A862318 | FT-0660173 | EN300-156988 | F9995-1018 | Benzenepropanoic acid, 4-chloro-3-fluoro- | 3-(4-chloro-3-fluorophenyl)propanoic acid | GDXMVKNNJGWZFN-UHFFFAOYSA-N | J-510673 | DTXSID80405493 | SY102324 | AKOS010917801 | SCHEMBL1569066 | 3-(4-Chloro-3-

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

同義語

A862318 | FT-0660173 | EN300-156988 | F9995-1018 | Benzenepropanoic acid, 4-chloro-3-fluoro- | 3-(4-chloro-3-fluorophenyl)propanoic acid | GDXMVKNNJGWZFN-UHFFFAOYSA-N | J-510673 | DTXSID80405493 | SY102324 | AKOS010917801 | SCHEMBL1569066 | 3-(4-Chloro-3-

仕様と純度

≥98%

保管条件

Room temperature,Desiccated

入荷

Normal

純度

≥98%

名前と識別子

• カノニカル・スマイル: C1=CC(=C(C=C1CCC(=O)O)F)Cl
• IUPAC Name: 3-(4-chloro-3-fluorophenyl)propanoic acid
• InChIKey: GDXMVKNNJGWZFN-UHFFFAOYSA-N
• INCHI: 1S/C9H8ClFO2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5H,2,4H2,(H,12,13)
• 異性体SMILES: C1=CC(=C(C=C1CCC(=O)O)F)Cl
• 分子量: 202.61
• Reaxy-Rn: 15496575
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15496575&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 分類 Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Fluorobenzenes Chlorobenzenes Aryl fluorides Aryl chlorides Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - Chlorobenzene - Halobenzene - Fluorobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Benzenoid - Monocyclic benzene moiety - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Organohalogen compound - Organochloride - Organofluoride - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
• 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

化学的性質と物理的性質

• 分子量: 202.610 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 202.02 Da
• Monoisotopic Mass: 202.02 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 186.000
• 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 ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store in a cool place, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 881189-65-7, the molecular formula is C9H8ClFO2, and the molecular weight is 202.61 g/mol. InChIKey GDXMVKNNJGWZFN-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.