4-Amino-2,5-xylenol - ≥97% , CAS No.3096-71-7

CAS: 3096-71-7 Cat. No.: A151261 Molecular Weight: 137.18 Beilstein Registry Number: 13(3)1699 EC Number: 221-449-0

GRADE & PURITY ≥97%

Synonyms

(2,5-DIMETHYL-4-HYDROXYPHENYL)AMINE | 4-amino -2,5-dimethylphenol | DS-1504 | AM808237 | EN300-180873 | 2,5-dimethyl-4-hydroxyaniline | J-018207 | 4-Amino-2,5-dimethylphenol | 4-amino-2,5-dimethyl-phenol | 2,5-Xylenol, 4-amino- | AC-9006 | InChI=1/C8H11NO

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

4-Amino-2,5-dimethylphenol may be used in chemical synthesis studies.

Specifications

Synonyms

(2, 5-DIMETHYL-4-HYDROXYPHENYL)AMINE | 4-amino -2, 5-dimethylphenol | DS-1504 | AM808237 | EN300-180873 | 2, 5-dimethyl-4-hydroxyaniline | J-018207 | 4-Amino-2, 5-dimethylphenol | 4-amino-2, 5-dimethyl-phenol | 2, 5-Xylenol, 4-amino- | AC-9006 | InChI=1/C8H11NO

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488185289
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185289
• Canonical Smiles: CC1=CC(=C(C=C1O)C)N
• IUPAC Name: 4-amino-2,5-dimethylphenol
• InChIKey: JSWVCUXQICMATE-UHFFFAOYSA-N
• INCHI: 1S/C8H11NO/c1-5-4-8(10)6(2)3-7(5)9/h3-4,10H,9H2,1-2H3
• Isomeric SMILES: CC1=CC(=C(C=C1O)C)N
• Molecular Weight: 137.18
• Beilstein: 13(3)1699
• Reaxy-Rn: 2802424
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2802424&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Xylenes
        • Level5 Xylenols
          • Level6 p-Xylenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Xylenes
• Intermediate Tree Nodes: Xylenols
• Direct Parent: p-Xylenols
• Alternative Parents: p-Xylenes p-Aminophenols Ortho cresols Meta cresols Aniline and substituted anilines 1-hydroxy-2-unsubstituted benzenoids Primary amines Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-xylenol - Aminophenol - P-aminophenol - M-cresol - O-cresol - P-xylene - Aniline or substituted anilines - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Amine - Primary amine - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-xylenols. These are aromatic compounds that contain a p-xylenol moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 4-positions, and at least one hydroxyl group.
• 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

• Sensitivity: Air sensitive
• Melt Point(°C): 242-243°C
• Molecular Weight: 137.180 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 137.084 Da
• Monoisotopic Mass: 137.084 Da
• Topological Polar Surface Area: 46.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 116.000
• 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