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

CAS: 611-01-8 Cat. No.: D101977 Formule: C₉H₁₀O₂ Poids moléculaire: 150.17 Beilstein Registry Number: 971589 Numéro CE: 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

Vue d’ensemble

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

Specifications

Synonymes

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

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Pubchem Sid

488181468

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181468

Sourires canoniques

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)

Isomères SMILES

CC1=CC(=C(C=C1)C(=O)O)C

WGK Allemagne

3

Poids moléculaire

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
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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

Propriétés chimiques et physiques

• Solubilité: Soluble in Methanol
• Point d'ébullition (°C): 267°C
• Point de fusion (°C): 124-126°C
• Poids moléculaire: 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

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 611-01-8, the molecular formula is C9H10O2, and the molecular weight is 150.17 g/mol. InChIKey BKYWPNROPGQIFZ-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.