4-(2-Methoxy-2-oxoethyl)benzoic acid - ≥95% , CAS No.87524-66-1

CAS: 87524-66-1 Cat. No.: M590464 Molecular Weight: 194.18 EC Number: 824-080-9

GRADE & PURITY ≥95%

Synonyms

4-[2-(Methyloxy)-2-oxoethyl]benzoic acid | DS-11678 | FT-0705100 | SCHEMBL479979 | 4-Carboxy-benzeneacetic acid methyl ester | FT-0719149 | AKOS006370364 | 4-Methoxycarbonylmethyl-benzoic acid | 4-(2-methoxy-2-oxoethyl)benzoicacid | EN300-203147 | MFCD187

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

4-[2-(Methyloxy)-2-oxoethyl]benzoic acid | DS-11678 | FT-0705100 | SCHEMBL479979 | 4-Carboxy-benzeneacetic acid methyl ester | FT-0719149 | AKOS006370364 | 4-Methoxycarbonylmethyl-benzoic acid | 4-(2-methoxy-2-oxoethyl)benzoicacid | EN300-203147 | MFCD187

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)CC1=CC=C(C=C1)C(=O)O
• IUPAC Name: 4-(2-methoxy-2-oxoethyl)benzoic acid
• InChIKey: LUFHLJPQDOKZKU-UHFFFAOYSA-N
• INCHI: 1S/C10H10O4/c1-14-9(11)6-7-2-4-8(5-3-7)10(12)13/h2-5H,6H2,1H3,(H,12,13)
• Isomeric SMILES: COC(=O)CC1=CC=C(C=C1)C(=O)O
• Alternate CAS: 87524-66-1
• Molecular Weight: 194.18
• Reaxy-Rn: 6721002
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6721002&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Benzoyl derivatives Methyl esters Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - Benzoyl - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl 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

Chemical and Physical Properties

• Molecular Weight: 194.180 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 194.058 Da
• Monoisotopic Mass: 194.058 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 216.000
• 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