2,4-Dimethylbenzoic Acid - ≥98% , CAS No.611-01-8

CAS: 611-01-8 Cat. No.: D101977 Molecular Weight: 150.17 Beilstein Registry Number: 971589 EC Number: 210-246-2

GRADE & PURITY ≥98%

Synonyms

D1438 | EINECS 210-246-2 | 2,4-Dimethylbenzoicacid | m-Xylene-4-carboxylic Acid | EN300-20447 | F2191-0084 | FT-0610171 | STL169574 | AKOS000120414 | AM20050253 | NSC407532 | NSC-407532 | UNII-1QJD7P2UWB | 2,4-Dimethyl benzoic acid | DTXSID2060595 | NCIOp

Storage

Room temperature

Shipped In

Normal

Overview

2,4-Dimethylbenzoic acid has antibacterial activity. It is a metabolite of pseudocumene (1,2,4-trimethylbenzene)

Specifications

Synonyms

D1438 | EINECS 210-246-2 | 2, 4-Dimethylbenzoicacid | m-Xylene-4-carboxylic Acid | EN300-20447 | F2191-0084 | FT-0610171 | STL169574 | AKOS000120414 | AM20050253 | NSC407532 | NSC-407532 | UNII-1QJD7P2UWB | 2, 4-Dimethyl benzoic acid | DTXSID2060595 | NCIOp

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488181468
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181468
• Canonical Smiles: CC1=CC(=C(C=C1)C(=O)O)C
• IUPAC Name: 2,4-dimethylbenzoic acid
• InChIKey: BKYWPNROPGQIFZ-UHFFFAOYSA-N
• INCHI: 1S/C9H10O2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3,(H,10,11)
• Isomeric SMILES: CC1=CC(=C(C=C1)C(=O)O)C
• WGK Germany: 3
• Molecular Weight: 150.17
• Beilstein: 971589
• Reaxy-Rn: 971589
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=971589&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: m-Xylenes Benzoyl derivatives Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - M-xylene - Xylene - Benzoyl - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - 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: dimethylbenzoic acid

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

• Solubility: Soluble in Methanol
• Boil Point(°C): 267°C
• Melt Point(°C): 124-126°C
• Molecular Weight: 150.170 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 150.068 Da
• Monoisotopic Mass: 150.068 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 154.000
• 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