MCPB-sodium , CAS No.6062-26-6

CAS: 6062-26-6 Cat. No.: M1258747 Formula: C₁₁H₁₂ClNaO₃ Peso molecolare: 250.65 Numero EC: 227-989-3

Storage

Room temperature

Shipped In

Normal

Specifiche

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Nomi e identificatori

Sorrisi canonici

CC1=C(C=CC(=C1)Cl)OCCCC(=O)[O-].[Na+]

IUPAC Name

sodium;4-(4-chloro-2-methylphenoxy)butanoate

InChIKey

GABUSZPTCJGKGB-UHFFFAOYSA-M

INCHI

1S/C11H13ClO3.Na/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14;/h4-5,7H,2-3,6H2,1H3,(H,13,14);/q;+1/p-1

Peso molecolare

250.65

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Toluenes Chlorobenzenes Alkyl aryl ethers Aryl chlorides Carboxylic acid salts Organic metal halides Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Toluene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Carboxylic acid salt - Organic metal halide - Organic alkali metal salt - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Organohalogen compound - Organochloride - Organooxygen compound - Organic salt - Carbonyl group - Organic sodium salt - Hydrocarbon derivative - Organic cation - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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: 250.650 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 250.037 Da
• Monoisotopic Mass: 250.037 Da
• Topological Polar Surface Area: 49.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 213.000
• 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: 2

XLogP3