4-Hydroxy-2,6-dimethylbenzonitrile - ≥98% , CAS No.58537-99-8

CAS: 58537-99-8 Cat. No.: H185380 Fórmula: C₉H₉NO Peso molecular: 147.17 Número EC: 875-173-6

GRADE & PURITY ≥98%

Synonyms

PS-4472 | AC-4482 | AM20040786 | BP-10351 | FT-0618624 | 2,6-Dimethyl-4-hydroxybenzonitrile | MFCD00238591 | BCP05911 | Q-103462 | A8284 | SY018896 | 4-Hydroxy-2,6-dimethylbenzonitrile # | EN300-301970 | DTXSID70343512 | 4-Hydroxy-2,6-dimethylbenzonitrile

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

PS-4472 | AC-4482 | AM20040786 | BP-10351 | FT-0618624 | 2,6-Dimethyl-4-hydroxybenzonitrile | MFCD00238591 | BCP05911 | Q-103462 | A8284 | SY018896 | 4-Hydroxy-2,6-dimethylbenzonitrile # | EN300-301970 | DTXSID70343512 | 4-Hydroxy-2,6-dimethylbenzonitrile

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

Sonrisas canónicas

CC1=CC(=CC(=C1C#N)C)O

IUPAC Name

4-hydroxy-2,6-dimethylbenzonitrile

InChIKey

KZEJTKHRBQWACL-UHFFFAOYSA-N

INCHI

1S/C9H9NO/c1-6-3-8(11)4-7(2)9(6)5-10/h3-4,11H,1-2H3

Isómeros SMILES

CC1=CC(=CC(=C1C#N)C)O

Peso molecular

147.17

Reaxy-Rn

2639772

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2639772&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenols
• Subclass: Cresols
• Intermediate Tree Nodes: Not available
• Direct Parent: Meta cresols
• Alternative Parents: m-Xylenes Benzonitriles 1-hydroxy-2-unsubstituted benzenoids Nitriles Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-xylene - Xylene - M-cresol - Benzonitrile - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Descripción: 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: 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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 147.170 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 147.068 Da
• Monoisotopic Mass: 147.068 Da
• Topological Polar Surface Area: 44.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 169.000
• 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

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 58537-99-8, the molecular formula is C9H9NO, and the molecular weight is 147.17 g/mol. InChIKey KZEJTKHRBQWACL-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.