m-Toluic acid - ≥99% , CAS No.99-04-7

CAS: 99-04-7 Cat. No.: T112606 Molecular Weight: 136.15 Beilstein Registry Number: 970526 EC Number: 202-723-9

GRADE & PURITY ≥99%

Synonyms

AKOS000120442 | b-Bethylbenzoate | meta-Toluic acid | 3-Toluic acid | Benzoic acid, 3-methyl- | M-TOLUICACID | 3-toluic acid, cadmium salt | m-Toluylic acid | 3-methyl-benzoate | M-TOLUIC ACID [MI] | BENZOIC ACID,3-METHYL | NCIOpen2_000993 | Tox21_302796

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS000120442 | b-Bethylbenzoate | meta-Toluic acid | 3-Toluic acid | Benzoic acid, 3-methyl- | M-TOLUICACID | 3-toluic acid, cadmium salt | m-Toluylic acid | 3-methyl-benzoate | M-TOLUIC ACID [MI] | BENZOIC ACID, 3-METHYL | NCIOpen2_000993 | Tox21_302796

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488180419
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180419
• Canonical Smiles: CC1=CC(=CC=C1)C(=O)O
• IUPAC Name: 3-methylbenzoic acid
• InChIKey: GPSDUZXPYCFOSQ-UHFFFAOYSA-N
• INCHI: 1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)
• Isomeric SMILES: CC1=CC(=CC=C1)C(=O)O
• WGK Germany: 3
• RTECS: XU1200000
• Molecular Weight: 136.15
• Beilstein: 970526
• Reaxy-Rn: 970526
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=970526&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: 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
• 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: 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

Associated Targets(Human)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TPMT Tchem Thiopurine S-methyltransferase (45 Activities)

Discover Target: TPMT

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Lymphoblastoid cell (5959 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in alcohol and ether.
• Sensitivity: Moisture sensitive.
• Flash Point(°F): 150℃
• Flash Point(°C): 150℃
• Boil Point(°C): 263°C
• Melt Point(°C): 111-113°C
• Molecular Weight: 136.150 g/mol
• XLogP3: 2.400
• 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

References

1. 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]

2. Yangyi Huang, Yuning Zhang, Haoran Liu, Weiping Luo.  (2021)  Measurement and Correlation of Solubilities of Isophthalic Acid and m-Toluic Acid in Different Organic Solvents from 287.65 to 347.45 K.  JOURNAL OF CHEMICAL AND ENGINEERING DATA,      [PMID:] [10.1021/acs.jced.1c00670]