1-Methylpyrrole - ≥99% , CAS No.96-54-8

CAS: 96-54-8 Cat. No.: M100701 Formula: C₅H₇N Molecular Weight: 81.12 Beilstein Registry Number: 104181 EC Number: 202-513-7

GRADE & PURITY ≥99%

Synonyms

1-Methylpyrrole | N-Methyl pyrrole | N-Methylpyrrol | 1-methylpyrrol

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

1-Methylpyrrole | N-Methyl pyrrole | N-Methylpyrrol | 1-methylpyrrol

Specifications & Purity

≥99%

Storage

Argon charged,Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

Pubchem Sid

488180378

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180378

Canonical Smiles

CN1C=CC=C1

IUPAC Name

1-methylpyrrole

InChIKey

OXHNLMTVIGZXSG-UHFFFAOYSA-N

INCHI

1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3

Isomeric SMILES

CN1C=CC=C1

WGK Germany

3

RTECS

UX9640000

UN Number

1993

Molecular Weight

81.12

Beilstein

104181

Reaxy-Rn

104181

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=104181&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrroles
      • Subclass Substituted pyrroles
        • Level5 N-substituted pyrroles
          • Level6 N-methylpyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: N-substituted pyrroles
• Direct Parent: N-methylpyrroles
• Alternative Parents: Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-methylpyrrole - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-methylpyrroles. These are organic heterocyclic compounds containing a N-methylated pyrrole.
• 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

Chemical and Physical Properties

• Solubility: Soluble in organic solvents such as alcohol and so on, but insoluble in water.
• Sensitivity: Air & Light Sensitive
• Refractive Index: 1.4875
• Flash Point(°F): 60.8 °F
• Flash Point(°C): 16 °C
• Boil Point(°C): 111-114°C
• Melt Point(°C): -57°C
• Molecular Weight: 81.120 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 81.0578 Da
• Monoisotopic Mass: 81.0578 Da
• Topological Polar Surface Area: 4.900 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 37.200
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

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 96-54-8, the molecular formula is C5H7N, and the molecular weight is 81.12 g/mol. InChIKey OXHNLMTVIGZXSG-UHFFFAOYSA-N.