3,5-Dimethoxyphenylacetic Acid - ≥98% , CAS No.4670-10-4

CAS: 4670-10-4 Cat. No.: D156026 Molecular Weight: 196.2 Beilstein Registry Number: 10(2)270 EC Number: 625-977-6

GRADE & PURITY ≥98%

Synonyms

AKOS006222730 | AS-15610 | CHEBI:193990 | 2-(3,5-dimethoxyphenyl)acetic acid | A924246 | BBL101976 | DTXSID60196918 | EN300-741804 | InChI=1/C10H12O4/c1-13-8-3-7(5-10(11)12)4-9(6-8)14-2/h3-4,6H,5H2,1-2H3,(H,11,12 | FT-0604686 | (3,5-Dimethoxyphenyl)acetic

Storage

Room temperature

Shipped In

Normal

Overview

3,5-Dimethoxyphenyl)acetic acid is a carboxylic acid. Its physical properties like density, freezing point, boiling point and refractive index have been determined.
(3,5-Dimethoxyphenyl)acetic acid may be employed in a study to investigate the isolation of phananthrene derivatives from the heartwood of Combretum hereroense.

Specifications

Synonyms

AKOS006222730 | AS-15610 | CHEBI:193990 | 2-(3, 5-dimethoxyphenyl)acetic acid | A924246 | BBL101976 | DTXSID60196918 | EN300-741804 | InChI=1/C10H12O4/c1-13-8-3-7(5-10(11)12)4-9(6-8)14-2/h3-4, 6H, 5H2, 1-2H3, (H, 11, 12 | FT-0604686 | (3, 5-Dimethoxyphenyl)acetic

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488187993
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187993
• Canonical Smiles: COC1=CC(=CC(=C1)CC(=O)O)OC
• IUPAC Name: 2-(3,5-dimethoxyphenyl)acetic acid
• InChIKey: FFPAFDDLAGTGPQ-UHFFFAOYSA-N
• INCHI: 1S/C10H12O4/c1-13-8-3-7(5-10(11)12)4-9(6-8)14-2/h3-4,6H,5H2,1-2H3,(H,11,12)
• Isomeric SMILES: COC1=CC(=CC(=C1)CC(=O)O)OC
• Molecular Weight: 196.2
• Beilstein: 10(2)270
• Reaxy-Rn: 2098921
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2098921&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Phenoxy compounds Anisoles Alkyl aryl ethers Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Anisole - Phenol ether - Alkyl aryl ether - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Ether - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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

• Melt Point(°C): 104℃
• Molecular Weight: 196.200 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 196.074 Da
• Monoisotopic Mass: 196.074 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 181.000
• 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