4-(2,5-Dimethylpyrrol-1-yl)benzyl alcohol - ≥98% , CAS No.773870-17-0

CAS: 773870-17-0 Cat. No.: D186560 Molecular Weight: 201.3

GRADE & PURITY ≥98%

Synonyms

[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]methanol, AldrichCPR | SB62112 | YFB87017 | (4-(2,5-Dimethyl-1H-pyrrol-1-yl)phenyl)methanol | AKOS005070774 | DTXSID10377290 | MFCD04973732 | [4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]methanol | [4-(2,5-dimethylpyrrol-1

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

[4-(2, 5-dimethyl-1H-pyrrol-1-yl)phenyl]methanol, AldrichCPR | SB62112 | YFB87017 | (4-(2, 5-Dimethyl-1H-pyrrol-1-yl)phenyl)methanol | AKOS005070774 | DTXSID10377290 | MFCD04973732 | [4-(2, 5-dimethyl-1H-pyrrol-1-yl)phenyl]methanol | [4-(2, 5-dimethylpyrrol-1

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(N1C2=CC=C(C=C2)CO)C
• IUPAC Name: [4-(2,5-dimethylpyrrol-1-yl)phenyl]methanol
• InChIKey: IWIUMZSUGZEFOJ-UHFFFAOYSA-N
• INCHI: 1S/C13H15NO/c1-10-3-4-11(2)14(10)13-7-5-12(9-15)6-8-13/h3-8,15H,9H2,1-2H3
• Isomeric SMILES: CC1=CC=C(N1C2=CC=C(C=C2)CO)C
• Molecular Weight: 201.3
• Reaxy-Rn: 31782138
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=31782138&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrroles
• Alternative Parents: Benzyl alcohols Heteroaromatic compounds Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrole - Benzyl alcohol - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azacycle - Alcohol - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
• 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

• Molecular Weight: 201.260 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 201.115 Da
• Monoisotopic Mass: 201.115 Da
• Topological Polar Surface Area: 25.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 189.000
• 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