2,3-Dimethylbenzoic acid - ≥98% , CAS No.603-79-2

CAS: 603-79-2 Cat. No.: D100777 Peso molecular: 150.17 Beilstein Registry Number: 971590 Número EC: 210-058-0

GRADE & PURITY ≥98%

Synonyms

AN-584/43413323 | Benzoic acid, 2,3-dimethyl- | MFCD00002479 | AC-3248 | EN300-17252 | D2221 | 2,3-DIMETHYLBENZOIC ACID | 2,3-DiMethyl-Benzoic Acid | NSC407533 | NSC-407533 | o-Xylene-3-carboxylic Acid | 7IRP8CA267 | AM20060337 | NSC 407533 | CHEBI:64823

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

AN-584/43413323 | Benzoic acid, 2, 3-dimethyl- | MFCD00002479 | AC-3248 | EN300-17252 | D2221 | 2, 3-DIMETHYLBENZOIC ACID | 2, 3-DiMethyl-Benzoic Acid | NSC407533 | NSC-407533 | o-Xylene-3-carboxylic Acid | 7IRP8CA267 | AM20060337 | NSC 407533 | CHEBI:64823

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488181430
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181430
• Sonrisas canónicas: CC1=C(C(=CC=C1)C(=O)O)C
• IUPAC Name: 2,3-dimethylbenzoic acid
• InChIKey: RIZUCYSQUWMQLX-UHFFFAOYSA-N
• INCHI: 1S/C9H10O2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H,10,11)
• Isómeros SMILES: CC1=C(C(=CC=C1)C(=O)O)C
• WGK Alemania: 3
• RTECS: DG8734000
• Peso molecular: 150.17
• Beilstein: 971590
• Reaxy-Rn: 971590
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=971590&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Punto de fusión (°C): 144-146°C
• Peso molecular: 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