3-Hydroxy-4-methylbenzonitrile - ≥98% , CAS No.3816-66-8

CAS: 3816-66-8 Cat. No.: H184166 Fórmula: C₈H₇NO Peso molecular: 133.15 Número EC: 841-786-2

GRADE & PURITY ≥98%

Synonyms

MB06106 | 5-CYANO-2-METHYLPHENOL | EN300-96212 | SY030296 | A873915 | Z1198177234 | GS-4136 | CL9002 | DTXSID20590771 | 4-CYANO-2-HYDROXYTOLUENE | 3-Hydroxy-4-methylbenzonitrile | 3-Hydroxy-4-methyl-benzonitrile | UXNPMDKLHYMKBZ-UHFFFAOYSA-N | Benzonitril

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

MB06106 | 5-CYANO-2-METHYLPHENOL | EN300-96212 | SY030296 | A873915 | Z1198177234 | GS-4136 | CL9002 | DTXSID20590771 | 4-CYANO-2-HYDROXYTOLUENE | 3-Hydroxy-4-methylbenzonitrile | 3-Hydroxy-4-methyl-benzonitrile | UXNPMDKLHYMKBZ-UHFFFAOYSA-N | Benzonitril

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

488199543

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488199543

Sonrisas canónicas

CC1=C(C=C(C=C1)C#N)O

IUPAC Name

3-hydroxy-4-methylbenzonitrile

InChIKey

UXNPMDKLHYMKBZ-UHFFFAOYSA-N

INCHI

1S/C8H7NO/c1-6-2-3-7(5-9)4-8(6)10/h2-4,10H,1H3

Isómeros SMILES

CC1=C(C=C(C=C1)C#N)O

Peso molecular

133.15

Reaxy-Rn

2637736

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2637736&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: Ortho cresols
• Alternative Parents: Benzonitriles Toluenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Nitriles Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-cresol - Benzonitrile - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Monocyclic benzene moiety - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Cyanide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, 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

Propiedades químicas y físicas

• Peso molecular: 133.150 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 133.053 Da
• Monoisotopic Mass: 133.053 Da
• Topological Polar Surface Area: 44.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 158.000
• 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

How should this product be stored?

Store at room temperature.

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 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 3816-66-8, the molecular formula is C8H7NO, and the molecular weight is 133.15 g/mol. InChIKey UXNPMDKLHYMKBZ-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.