3-Methoxy-4-methylbenzonitrile - ≥98%(GC) , CAS No.3556-60-3

CAS: 3556-60-3 Cat. No.: M136274 Fórmula: C₉H₉NO Peso molecular: 147.18 Número EC: 609-141-8

GRADE & PURITY ≥98%(GC)

Synonyms

3-Methoxy-4-methylbenzonitrile | 3-Methoxy-4-methyl-benzonitrile | Benzonitrile, 3-methoxy-4-methyl- | MFCD03428590 | M1977 | Z1079179078 | 3-methoxy-4-methylcyano-benzene | SY037608 | AMY4412 | A21200 | 4-Cyano-2-methoxytoluene | EN300-115149 | 5-Cyano-2

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

3-Methoxy-4-methylbenzonitrile | 3-Methoxy-4-methyl-benzonitrile | Benzonitrile, 3-methoxy-4-methyl- | MFCD03428590 | M1977 | Z1079179078 | 3-methoxy-4-methylcyano-benzene | SY037608 | AMY4412 | A21200 | 4-Cyano-2-methoxytoluene | EN300-115149 | 5-Cyano-2

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(GC)

Nombres e identificadores

Pubchem Sid

504767707

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504767707

Sonrisas canónicas

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

IUPAC Name

3-methoxy-4-methylbenzonitrile

InChIKey

QLJZMAGXHHXXMS-UHFFFAOYSA-N

INCHI

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

Isómeros SMILES

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

Peso molecular

147.18

Reaxy-Rn

2639248

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2639248&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Toluenes Alkyl aryl ethers Nitriles Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Benzonitrile - Methoxybenzene - Phenol ether - Alkyl aryl ether - Toluene - Ether - Carbonitrile - Nitrile - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Cyanide - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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

• Punto de fusión (°C): 54 °C
• Peso molecular: 147.170 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 147.068 Da
• Monoisotopic Mass: 147.068 Da
• Topological Polar Surface Area: 33.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 170.000
• 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, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). 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 3556-60-3, the molecular formula is C9H9NO, and the molecular weight is 147.18 g/mol. InChIKey QLJZMAGXHHXXMS-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.