2-Ethynyl-4-methylaniline - ≥98% , CAS No.215589-37-0

CAS: 215589-37-0 Cat. No.: E168613 Summenformel: C₉H₉N Molekulargewicht: 131.17

GRADE & PURITY ≥98%

Synonyms

InChI=1/C9H9N/c1-3-8-6-7(2)4-5-9(8)10/h1,4-6H,10H2,2H | J-509342 | SCHEMBL12225260 | benzenamine, 2-ethynyl-4-methyl- | 2-Amino-5-methylphenylacetylene | MD-0015 | A912260 | MFCD11036439 | 2-ethynyl-4-methylaniline | AKOS005073445 | C74053 | 2-ethynyl-4-m

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

InChI=1/C9H9N/c1-3-8-6-7(2)4-5-9(8)10/h1,4-6H,10H2,2H | J-509342 | SCHEMBL12225260 | benzenamine, 2-ethynyl-4-methyl- | 2-Amino-5-methylphenylacetylene | MD-0015 | A912260 | MFCD11036439 | 2-ethynyl-4-methylaniline | AKOS005073445 | C74053 | 2-ethynyl-4-m

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 488190909
• Kanonisches Lächeln: CC1=CC(=C(C=C1)N)C#C
• IUPAC Name: 2-ethynyl-4-methylaniline
• InChIKey: VCOACWPANOYCBP-UHFFFAOYSA-N
• INCHI: 1S/C9H9N/c1-3-8-6-7(2)4-5-9(8)10/h1,4-6H,10H2,2H3
• Isomere SMILES: CC1=CC(=C(C=C1)N)C#C
• Molekulargewicht: 131.17
• Reaxy-Rn: 8254288
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8254288&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminotoluenes
• Alternative Parents: Aniline and substituted anilines Acetylides Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminotoluene - Aniline or substituted anilines - Acetylide - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as aminotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and one amino 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 131.170 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 131.073 Da
• Monoisotopic Mass: 131.073 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 153.000
• 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

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 215589-37-0, the molecular formula is C9H9N, and the molecular weight is 131.17 g/mol. InChIKey VCOACWPANOYCBP-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.