4-(2-Acetamidophenoxy)butanoic acid , CAS No.1016689-67-0

CAS: 1016689-67-0 Cat. No.: A1306185 Formula: C₁₂H₁₅NO₄ Peso molecolare: 237.26 PubChem CID: 20120595

Storage

Room temperature

Shipped In

Normal

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Nomi e identificatori

Sorrisi canonici

CC(=O)NC1=CC=CC=C1OCCCC(=O)O

IUPAC Name

4-(2-acetamidophenoxy)butanoic acid

InChIKey

QDSRRFGMJNVAGK-UHFFFAOYSA-N

INCHI

1S/C12H15NO4/c1-9(14)13-10-5-2-3-6-11(10)17-8-4-7-12(15)16/h2-3,5-6H,4,7-8H2,1H3,(H,13,14)(H,15,16)

Isomeri SMILES

CC(=O)NC1=CC=CC=C1OCCCC(=O)O

PubChem CID

20120595

Peso molecolare

237.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Acetanilides
• Alternative Parents: N-acetylarylamines Phenoxy compounds Phenol ethers Alkyl aryl ethers Acetamides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acetanilide - N-acetylarylamine - Phenoxy compound - N-arylamide - Phenol ether - Alkyl aryl ether - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 237.250 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 237.1 Da
• Monoisotopic Mass: 237.1 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 267.000
• 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

Domande frequenti

How should this product be stored?

Store at room temperature.

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 1016689-67-0, the molecular formula is C12H15NO4, and the molecular weight is 237.26 g/mol. InChIKey QDSRRFGMJNVAGK-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.