o-Toluic acid - ≥98% , CAS No.118-90-1

CAS: 118-90-1 Cat. No.: T104307 Summenformel: C₈H₈O₂ Molekulargewicht: 136.15 Beilstein Registry Number: 9462 EG-Nummer: 204-284-9

GRADE & PURITY ≥98%

Synonyms

CAS-118-90-1 | Toluic acid | DTXCID006161 | 2-Benzoate | HMS3039K11 | SMR001224517 | F2191-0132 | methylbenzoic acid | O-Toluylate | D77873 | EINECS 247-107-0 | SCHEMBL4152 | bmse000557 | O-TOLUIC ACID | C07215 | Z104495626 | o-Toluic acid, 99% | Tox21_20

Storage

Room temperature

Shipped In

Normal

Übersicht

Application：

o-Toluic acid is used for producing of fluorescent whitening agent ER33%, bensulfuronmethyl,o-tolunitrile,o-cyano-benzaldehyde and 3,5-dinitro-o-toluylamide etc.

Specifications

Synonyme

CAS-118-90-1 | Toluic acid | DTXCID006161 | 2-Benzoate | HMS3039K11 | SMR001224517 | F2191-0132 | methylbenzoic acid | O-Toluylate | D77873 | EINECS 247-107-0 | SCHEMBL4152 | bmse000557 | O-TOLUIC ACID | C07215 | Z104495626 | o-Toluic acid, 99% | Tox21_20

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 488180769
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180769
• Kanonisches Lächeln: CC1=CC=CC=C1C(=O)O
• IUPAC Name: 2-methylbenzoic acid
• InChIKey: ZWLPBLYKEWSWPD-UHFFFAOYSA-N
• INCHI: 1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)
• Isomere SMILES: CC1=CC=CC=C1C(=O)O
• WGK Deutschland: 3
• RTECS: XU1400000
• Molekulargewicht: 136.15
• Beilstein: 9462
• Reaxy-Rn: 1072103
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1072103&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Benzoyl derivatives Toluenes Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - Benzoyl - Toluene - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Beschreibung: 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: methylbenzoic 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

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in alcohol and chloroform. Slightly soluble in water.
• Empfindlichkeit: Moisture sensitive.
• Brechungsindex: 1.512
• Flammpunkt (°F): 298.4 °F
• Flammpunkt (°C): 148℃
• Siedepunkt (°C): 258-260°C
• Schmelzpunkt (°C): 107-108°C
• Molekulargewicht: 136.150 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 136.052 Da
• Monoisotopic Mass: 136.052 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 131.000
• 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

Referenzen

1. Zhenyu Li, Enhui Du, Panpan Hao, Liyuan Huai, Yang Zhong, Soliman I. El-Hout, Chunlin Chen, Jian Zhang.  (2023)  Diluted oxygen realizes high productivity of 2,5-Furandicarboxylic acid under ambient temperature.  CATALYSIS TODAY,      [PMID:] [10.1016/j.cattod.2023.114277]

2. Zhiyue Zhao, Zhiwei Jiang, Yizhe Huang, Mebrouka Boubeche, Valentina G. Matveeva, Hector F. Garces, Huixia Luo, Kai Yan.  (2023)  Facile synthesis of CoSi alloy catalysts with rich vacancies for base- and solvent-free aerobic oxidation of aromatic alcohols.  CHINESE JOURNAL OF CATALYSIS,      [PMID:] [10.1016/S1872-2067(23)64418-3]

3. Aocong Guan, Yucong Nie, Yue Shen, Sile Shi, Weiping Luo.  (2021)  Solubility of Phthalic Acid and o-Toluic Acid in Seven Organic Solvents: Experimental Measurement and Thermodynamic Modeling.  JOURNAL OF CHEMICAL AND ENGINEERING DATA,      [PMID:] [10.1021/acs.jced.1c00254]

4. Qi Zhou, Xuelin Dong, Binbin Zhang, Shan Lu, Xinwei Zhang, Qin Wang, Yonggui Liao, Yajiang Yang, Hong Wang.  (2020)  Luminescence sensitization of terbium-loaded supramolecular gels by hydroxybenzoic acids and used for salicylates sensing.  TALANTA,      [PMID:33592780] [10.1016/j.talanta.2020.122061]

5. Qiang Zhang, Xiangyue Wei, Chengfeng Shen, Pengbo Ye, Wenli An, Xuehui Liu, Shimei Xu, Yu-Zhong Wang.  (2024)  Solvent-Regulated Tandem Oxidative Degradation of Polyethylene to Multifunctional Chemicals.  ACS Sustainable Chemistry & Engineering,      [PMID:] [10.1021/acssuschemeng.3c07057]

Häufig gestellte Fragen

How should this product be stored?

Store at room temperature.

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 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 118-90-1, the molecular formula is C8H8O2, and the molecular weight is 136.15 g/mol. InChIKey ZWLPBLYKEWSWPD-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.