1,2,5-Trimethylpyrrole - ≥98%(GC) , CAS No.930-87-0

CAS: 930-87-0 Cat. No.: T161834 Molecular Weight: 109.17 Beilstein Registry Number: 20(5)5,65 EC Number: 213-225-6 PubChem CID: 70260

GRADE & PURITY ≥98%(GC)

Synonyms

T1939 | NSC81220 | NSC-81220 | EINECS 213-225-6 | EN300-21742 | Q63396362 | DTXSID20239239 | SY048165 | D92550 | 1,2,5-Trimethylpyrrole, 99% | AS-78356 | 7K4P5HS0RP | FT-0606265 | AKOS000101244 | 1,2,5-Trimethylpyrrole | 1,2,5-Trimethyl-1H-pyrrole | 1H-Py

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Overview

1,2,5-Trimethylpyrrole is used as an organic chemical synthesis intermediate.

Specifications

Synonyms

T1939 | NSC81220 | NSC-81220 | EINECS 213-225-6 | EN300-21742 | Q63396362 | DTXSID20239239 | SY048165 | D92550 | 1, 2, 5-Trimethylpyrrole, 99% | AS-78356 | 7K4P5HS0RP | FT-0606265 | AKOS000101244 | 1, 2, 5-Trimethylpyrrole | 1, 2, 5-Trimethyl-1H-pyrrole | 1H-Py

Specifications & Purity

≥98%(GC)

Storage

Protected from light, Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488184505
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184505
• Canonical Smiles: CC1=CC=C(N1C)C
• IUPAC Name: 1,2,5-trimethylpyrrole
• InChIKey: YRABRACUKBOTKB-UHFFFAOYSA-N
• INCHI: 1S/C7H11N/c1-6-4-5-7(2)8(6)3/h4-5H,1-3H3
• Isomeric SMILES: CC1=CC=C(N1C)C
• WGK Germany: 3
• PubChem CID: 70260
• UN Number: 1993
• Packing Group: III
• Molecular Weight: 109.17
• Beilstein: 20(5)5,65
• Reaxy-Rn: 107604

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: Slightly soluble in water (2.2 g/L at 25°C).
• Sensitivity: Air&Light sensitive
• Refractive Index: n20/D 1.498 (lit.)
• Flash Point(°F): 125.6 °F
• Flash Point(°C): 52°C(lit.)
• Boil Point(°C): 173 °C (lit.)
• Molecular Weight: 109.170 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 109.089 Da
• Monoisotopic Mass: 109.089 Da
• Topological Polar Surface Area: 4.900 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 70.500
• 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