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

CAS: 3816-66-8 Cat. No.: H184166 Summenformel: C₈H₇NO Molekulargewicht: 133.15 EG-Nummer: 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

Synonyme

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

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 488199543
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488199543
• Kanonisches Lächeln: 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
• Isomere SMILES: CC1=C(C=C(C=C1)C#N)O
• Molekulargewicht: 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
    • Klasse Phenols
      • Subclass Cresols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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

Häufig gestellte Fragen

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.