3-Methoxybenzoic acid - ≥98% , CAS No.586-38-9

CAS: 586-38-9 Cat. No.: M112614 Formule: C₈H₈O₃ Poids moléculaire: 152.15 Beilstein Registry Number: 508838 Numéro CE: 209-574-9

QUALITÉ & PURETÉ ≥98%

Synonyms

AKOS000119695 | MFCD00002499 | 3-METHOXYBENZOICACID | FEMA NO. 3944 | 3-methoxylbenzoic acid | WLN: QVR CO1 | AE-562/40299919 | A1070 | 3-METHOXYBENZOIC ACID [FHFI] | EINECS 209-574-9 | EN300-18375 | SCHEMBL63427 | Z57127526 | NSC 9264 | 3-Anisic acid | s

Storage

Room temperature,Desiccated

Shipped In

Normal

Spécifications

Synonymes

AKOS000119695 | MFCD00002499 | 3-METHOXYBENZOICACID | FEMA NO. 3944 | 3-methoxylbenzoic acid | WLN: QVR CO1 | AE-562/40299919 | A1070 | 3-METHOXYBENZOIC ACID [FHFI] | EINECS 209-574-9 | EN300-18375 | SCHEMBL63427 | Z57127526 | NSC 9264 | 3-Anisic acid | s

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature,Desiccated

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Pubchem Sid

488181348

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181348

Sourires canoniques

COC1=CC=CC(=C1)C(=O)O

IUPAC Name

3-methoxybenzoic acid

InChIKey

XHQZJYCNDZAGLW-UHFFFAOYSA-N

INCHI

1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)

Isomères SMILES

COC1=CC=CC(=C1)C(=O)O

WGK Allemagne

3

RTECS

BZ4375000

Poids moléculaire

152.15

Beilstein

508838

Reaxy-Rn

508838

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=508838&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Methoxybenzoic acids and derivatives
          • Level6 M-methoxybenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: M-methoxybenzoic acids and derivatives
• Alternative Parents: Benzoic acids Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-methoxybenzoic acid or derivatives - Benzoic acid - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group.
• External Descriptors: Not available

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

Cibles associées (humaines)

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

Cibles associées (non humaines)

ftsZ Cell division protein ftsZ (97 Activities)

Discover Target: ftsZ

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Bacillus subtilis (32866 Activities)

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Ovis aries (854 Activities)

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Rattus norvegicus (775804 Activities)

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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Soluble in 95% ethanol (50 mg/ml), water (2 mg/ml at 25 °C), and methanol.
• Point d'ébullition (°C): 170-172°C
• Point de fusion (°C): 110°C
• Poids moléculaire: 152.150 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 152.047 Da
• Monoisotopic Mass: 152.047 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 144.000
• 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, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

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 586-38-9, the molecular formula is C8H8O3, and the molecular weight is 152.15 g/mol. InChIKey XHQZJYCNDZAGLW-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.