4-Amino-3-methylphenol - ≥95% , CAS No.2835-99-6

CAS: 2835-99-6 Cat. No.: A683623 Molecular Weight: 123.15 Beilstein Registry Number: 2078803 EC Number: 220-621-2

GRADE & PURITY ≥95%

Synonyms

4-Amino-m-cresol | 4-Hydroxy-2-methylaniline | 2-Amino-5-hydroxytoluene

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

4-Amino-3-methylphenol was used in synthesis of a new type of tweezer-molecule in which a strongly preferred binding conformation is generated by convergent, intramolecular hydrogen bonding.

Specifications

Synonyms

4-Amino-m-cresol | 4-Hydroxy-2-methylaniline | 2-Amino-5-hydroxytoluene

Specifications & Purity

≥95%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC(=C1)O)N
• IUPAC Name: 4-amino-3-methylphenol
• InChIKey: QGNGOGOOPUYKMC-UHFFFAOYSA-N
• INCHI: 1S/C7H9NO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,8H2,1H3
• Isomeric SMILES: CC1=C(C=CC(=C1)O)N
• WGK Germany: 3
• RTECS: GO6826000
• Molecular Weight: 123.15
• Beilstein: 2078803
• Reaxy-Rn: 2078803
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2078803&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Cresols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Cresols
• Intermediate Tree Nodes: Not available
• Direct Parent: Meta cresols
• Alternative Parents: p-Aminophenols Aniline and substituted anilines Aminotoluenes 1-hydroxy-2-unsubstituted benzenoids Primary amines Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminophenol - P-aminophenol - M-cresol - Aniline or substituted anilines - Aminotoluene - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Monocyclic benzene moiety - Organic oxygen compound - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Organopnictogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as meta cresols. These are aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively.
• External Descriptors: substituted aniline - phenols

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Sensitivity: air sensitive,light sensitive
• Melt Point(°C): 175°C
• Molecular Weight: 123.150 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 123.068 Da
• Monoisotopic Mass: 123.068 Da
• Topological Polar Surface Area: 46.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 94.900
• 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