3-Ethyl-2,4-dimethylpyrrole - ≥97% , CAS No.517-22-6

CAS: 517-22-6 Cat. No.: E123131 분자식: C₈H₁₃N 분자량: 123.2 Beilstein Registry Number: 107089 EC 번호: 208-234-7

GRADE & PURITY ≥97%

Synonyms

1H-Pyrrole, 3-ethyl-2,4-dimethyl- | 3-ethy-2,4-dimethyl-1H-Pyrrole | SY051106 | 3-Ethyl-2,4-dimethyl-1H-pyrrole | A7616 | UNII-339V6S6PPS | DTXSID20199647 | SCHEMBL891315 | Kryptopyrrole | FT-0610156 | E0555 | Z1203730732 | 3-Ethyl-2,4-dimethylpyrrole | D

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

동의어

1H-Pyrrole, 3-ethyl-2,4-dimethyl- | 3-ethy-2,4-dimethyl-1H-Pyrrole | SY051106 | 3-Ethyl-2,4-dimethyl-1H-pyrrole | A7616 | UNII-339V6S6PPS | DTXSID20199647 | SCHEMBL891315 | Kryptopyrrole | FT-0610156 | E0555 | Z1203730732 | 3-Ethyl-2,4-dimethylpyrrole | D

사양 및 순도

≥97%

보관 조건

Store at 2-8°C,Argon charged

배송

Wet ice

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순수함

≥97%

이름과 식별자

• Pubchem Sid: 504751975
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751975
• 정식 스마일: CCC1=C(NC=C1C)C
• IUPAC Name: 3-ethyl-2,4-dimethyl-1H-pyrrole
• InChIKey: ZEBBLOXDLGIMEG-UHFFFAOYSA-N
• INCHI: 1S/C8H13N/c1-4-8-6(2)5-9-7(8)3/h5,9H,4H2,1-3H3
• 이성체 SMILES: CCC1=C(NC=C1C)C
• WGK 독일: 3
• RTECS: UX9629500
• 분자량: 123.2
• Beilstein: 107089
• Reaxy-Rn: 107089
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=107089&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Substituted pyrroles
• Alternative Parents: Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Substituted pyrrole - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as substituted pyrroles. These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions.
• 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

화학 및 물리적 특성

• 감도: Air Sensitive
• 굴절률: 1.4950-1.4990
• 발화점(°F): 161.6 °F
• 발화점(°C): 71°C
• 끓는점(°C): 197°C/710mmHg
• 분자량: 123.200 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 123.105 Da
• Monoisotopic Mass: 123.105 Da
• Topological Polar Surface Area: 15.800 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 90.600
• 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