3-Amino-4-methylbenzyl Alcohol - ≥98% , CAS No.81863-45-8

CAS: 81863-45-8 Cat. No.: A151061 Peso molecular: 137.18 Número EC: 628-925-0

GRADE & PURITY ≥98%

Synonyms

3-(hydroxymethyl)-6-methylaniline | benzenemethanol, 3-amino-4-methyl- | MFCD00075051 | (3-Amino-4-methylphenyl)methanol | EN300-82296 | InChI=1/C8H11NO/c1-6-2-3-7(5-10)4-8(6)9/h2-4,10H,5,9H2,1H | 3-amino-4-methylbenzylalcohol | SY052479 | (3-Amino-4-meth

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

3-(hydroxymethyl)-6-methylaniline | benzenemethanol, 3-amino-4-methyl- | MFCD00075051 | (3-Amino-4-methylphenyl)methanol | EN300-82296 | InChI=1/C8H11NO/c1-6-2-3-7(5-10)4-8(6)9/h2-4, 10H, 5, 9H2, 1H | 3-amino-4-methylbenzylalcohol | SY052479 | (3-Amino-4-meth

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488190466
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190466
• Sonrisas canónicas: CC1=C(C=C(C=C1)CO)N
• IUPAC Name: (3-amino-4-methylphenyl)methanol
• InChIKey: BCQKYGYTOHXGLL-UHFFFAOYSA-N
• INCHI: 1S/C8H11NO/c1-6-2-3-7(5-10)4-8(6)9/h2-4,10H,5,9H2,1H3
• Isómeros SMILES: CC1=C(C=C(C=C1)CO)N
• WGK Alemania: 3
• Peso molecular: 137.18
• Reaxy-Rn: 3235576
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3235576&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzyl alcohols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzyl alcohols
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl alcohols
• Alternative Parents: Aniline and substituted anilines Aminotoluenes Primary amines Primary alcohols Organopnictogen compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl alcohol - Aniline or substituted anilines - Aminotoluene - Toluene - Alcohol - Hydrocarbon derivative - Organopnictogen compound - Aromatic alcohol - Organic oxygen compound - Primary amine - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.
• 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

Propiedades químicas y físicas

• Solubilidad: Soluble in methanol
• Punto de fusión (°C): 107.0 to 111.0 °C
• Peso molecular: 137.180 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• 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: 105.000
• 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