4-Methylindole - ≥98% , CAS No.16096-32-5

CAS: 16096-32-5 Cat. No.: M107956 Summenformel: C₉H₉N Molekulargewicht: 131.17 Beilstein Registry Number: 20(5)7,79 EG-Nummer: 240-262-5

GRADE & PURITY ≥98%

Synonyms

4-Methylindole | 4-methyl-indole | InChI=1/C9H9N/c1-7-3-2-4-9-8(7)5-6-10-9/h2-6,10H,1H | AKOS000265516 | AB00476 | BBL027536 | M1745 | Q27256216 | FT-0602436 | 1H-Indole, 4-methyl- | Formycinylhomocysteine | SCHEMBL65514 | EN300-39431 | SY005776 | PS-3408

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyme

4-Methylindole | 4-methyl-indole | InChI=1/C9H9N/c1-7-3-2-4-9-8(7)5-6-10-9/h2-6,10H,1H | AKOS000265516 | AB00476 | BBL027536 | M1745 | Q27256216 | FT-0602436 | 1H-Indole, 4-methyl- | Formycinylhomocysteine | SCHEMBL65514 | EN300-39431 | SY005776 | PS-3408

Spezifikationen & Reinheit

≥98%

Storage

Store at 2-8°C,Argon charged

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 504755803
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755803
• Kanonisches Lächeln: CC1=C2C=CNC2=CC=C1
• IUPAC Name: 4-methyl-1H-indole
• InChIKey: PZOUSPYUWWUPPK-UHFFFAOYSA-N
• INCHI: 1S/C9H9N/c1-7-3-2-4-9-8(7)5-6-10-9/h2-6,10H,1H3
• Isomere SMILES: CC1=C2C=CNC2=CC=C1
• Molekulargewicht: 131.17
• Beilstein: 20(5)7,79
• Reaxy-Rn: 111243
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=111243&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Benzenoids Pyrroles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Benzenoid - Heteroaromatic compound - Pyrrole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• 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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: air sensitive;light sensitive;heat sensitive
• Brechungsindex: 1.606-1.608
• Flammpunkt (°F): 228.2 °F
• Flammpunkt (°C): 109°C
• Siedepunkt (°C): 267°C
• Schmelzpunkt (°C): 5°C
• Molekulargewicht: 131.170 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 131.073 Da
• Monoisotopic Mass: 131.073 Da
• Topological Polar Surface Area: 15.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 122.000
• 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. Qian Yao, Lujiang Xu, Zheng Han, Ying Zhang.  (2015)  Production of indoles via thermo-catalytic conversion and ammonization of bio-derived furfural.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2015.05.094]

2. Xu Zhang, Hui Wang, Xiangyu Wang, Ning Wang, Xuehua Wu.  (2025)  Study of catalytic hydrogenation dehydrogenation on an alternative LOHC: 4-methylindole.  INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,      [PMID:] [10.1016/j.ijhydene.2025.01.067]

Häufig gestellte Fragen

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 16096-32-5, the molecular formula is C9H9N, and the molecular weight is 131.17 g/mol. InChIKey PZOUSPYUWWUPPK-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.

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 2–8 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.