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

CAS: 586-38-9 Cat. No.: M112614 Summenformel: C₈H₈O₃ Molekulargewicht: 152.15 Beilstein Registry Number: 508838 EG-Nummer: 209-574-9

GRADE & PURITY ≥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

Desiccated,Room temperature

Shipped In

Normal

Specifications

Synonyme

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

Spezifikationen & Reinheit

≥98%

Storage

Desiccated,Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 488181348
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181348
• Kanonisches Lächeln: 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)
• Isomere SMILES: COC1=CC=CC(=C1)C(=O)O
• WGK Deutschland: 3
• RTECS: BZ4375000
• Molekulargewicht: 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
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Ebene5 Methoxybenzoic acids and derivatives
          • Ebene6 M-methoxybenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in 95% ethanol (50 mg/ml), water (2 mg/ml at 25 °C), and methanol.
• Siedepunkt (°C): 170-172°C
• Schmelzpunkt (°C): 110°C
• Molekulargewicht: 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