2-(4-Chlorophenyl)-3-hydroxypropanoic acid - ≥95% , CAS No.16864-90-7

CAS: 16864-90-7 Cat. No.: C1237506 分子式: C₉H₉ClO₃ 分子量: 200.62 EC番号: 865-941-9

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥95%

保管条件

Room temperature

入荷

Normal

純度

≥95%

名前と識別子

• カノニカル・スマイル: C1=CC(=CC=C1C(CO)C(=O)O)Cl
• IUPAC Name: 2-(4-chlorophenyl)-3-hydroxypropanoic acid
• InChIKey: CKIPXLZSJUHFDD-UHFFFAOYSA-N
• INCHI: 1S/C9H9ClO3/c10-7-3-1-6(2-4-7)8(5-11)9(12)13/h1-4,8,11H,5H2,(H,12,13)
• 分子量: 200.62

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: Beta hydroxy acids and derivatives Aryl chlorides Monocarboxylic acids and derivatives Carboxylic acids Primary alcohols Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Beta-hydroxy acid - Chlorobenzene - Aryl chloride - Aryl halide - Hydroxy acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organochloride - Organohalogen compound - Alcohol - Organic oxide - Carbonyl group - Organic oxygen compound - Organooxygen compound - Primary alcohol - Hydrocarbon derivative - 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

化学的性質と物理的性質

• 分子量: 200.620 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 200.024 Da
• Monoisotopic Mass: 200.024 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 176.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1