3-[(3-Methylphenoxy)methyl]pyrrolidine , CAS No.946682-22-0

CAS: 946682-22-0 Cat. No.: M942858 Formula: C₁₂H₁₇NO Peso molecolare: 191.28 PubChem CID: 24902327

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

• Sorrisi canonici: CC1=CC(=CC=C1)OCC2CCNC2
• IUPAC Name: 3-[(3-methylphenoxy)methyl]pyrrolidine
• InChIKey: AXVYOOOKHCYDIZ-UHFFFAOYSA-N
• INCHI: 1S/C12H17NO/c1-10-3-2-4-12(7-10)14-9-11-5-6-13-8-11/h2-4,7,11,13H,5-6,8-9H2,1H3
• Isomeri SMILES: CC1=CC(=CC=C1)OCC2CCNC2
• PubChem CID: 24902327
• Peso molecolare: 191.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Toluenes Alkyl aryl ethers Pyrrolidines Dialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Toluene - Monocyclic benzene moiety - Pyrrolidine - Secondary aliphatic amine - Ether - Azacycle - Secondary amine - Organoheterocyclic compound - Organonitrogen compound - Amine - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 191.270 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 191.131 Da
• Monoisotopic Mass: 191.131 Da
• Topological Polar Surface Area: 21.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 172.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Domande frequenti

How should this product be stored?

Store at room temperature.

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

The CAS Number is 946682-22-0, the molecular formula is C12H17NO, and the molecular weight is 191.28 g/mol. InChIKey AXVYOOOKHCYDIZ-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.