3,4-Dimethylbenzoic Acid - ≥99% , CAS No.619-04-5

CAS: 619-04-5 Cat. No.: D134702 Fórmula: C₉H₁₀O₂ Peso molecular: 150.18 Beilstein Registry Number: 9(2)353 Número CE: 210-576-7

GRADE & PURITY ≥99%

Synonyms

InChI=1/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11) | 4-09-00-01803 (Beilstein Handbook Reference) | OPVAJFQBSDUNQA-UHFFFAOYSA- | 3,4-DIMETHYLBENZOIC ACID | 3,4-DiMethyl-Benzoic Acid | NCGC00338539-01 | SY001153 | AE-562/40207816 | UNII-Z2TCZ

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

InChI=1/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11) | 4-09-00-01803 (Beilstein Handbook Reference) | OPVAJFQBSDUNQA-UHFFFAOYSA- | 3,4-DIMETHYLBENZOIC ACID | 3,4-DiMethyl-Benzoic Acid | NCGC00338539-01 | SY001153 | AE-562/40207816 | UNII-Z2TCZ

Especificações e pureza

≥99%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥99%

Nomes e identificadores

Pubchem Sid

488181531

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181531

Sorrisos canónicos

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

IUPAC Name

3,4-dimethylbenzoic acid

InChIKey

OPVAJFQBSDUNQA-UHFFFAOYSA-N

INCHI

1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11)

SMILES isoméricas

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

WGK Alemanha

3

RTECS

DG8734020

Peso molecular

150.18

Beilstein

9(2)353

Reaxy-Rn

907267

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=907267&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: o-Xylenes Benzoyl derivatives Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - O-xylene - Xylene - Benzoyl - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Ponto de fusão (°C): 164-167℃
• Peso molecular: 150.170 g/mol
• XLogP3: 2.700
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥99% 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 619-04-5, the molecular formula is C9H10O2, and the molecular weight is 150.18 g/mol. InChIKey OPVAJFQBSDUNQA-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.