4-Ethoxyphenyl isothiocyanate - ≥98% , CAS No.3460-49-9

CAS: 3460-49-9 Cat. No.: E300790 Fórmula: C₉H₉NOS Peso molecular: 179.24 Número EC: 222-410-0

GRADE & PURITY ≥98%

Synonyms

4-Ethoxyphenyl isothiocyanate|3460-49-9|1-Ethoxy-4-isothiocyanatobenzene|4-ETHOXYPHENylisoTHIOCYANATE|p-Ethoxyphenyl isothiocyanate|Benzene, 1-ethoxy-4-isothiocyanato-|4-isothiocyanatophenetol|MFCD00041096|1-ethoxy-4-isothiocyanato-benzene|EINECS 222-410-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

4-Ethoxyphenyl isothiocyanate | 3460-49-9 | 1-Ethoxy-4-isothiocyanatobenzene | 4-ETHOXYPHENylisoTHIOCYANATE | p-Ethoxyphenyl isothiocyanate | Benzene, 1-ethoxy-4-isothiocyanato- | 4-isothiocyanatophenetol | MFCD00041096 | 1-ethoxy-4-isothiocyanato-benzene | EINECS 222-410-

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CCOC1=CC=C(C=C1)N=C=S
• IUPAC Name: 1-ethoxy-4-isothiocyanatobenzene
• InChIKey: REEKOMRZYJXXNR-UHFFFAOYSA-N
• INCHI: 1S/C9H9NOS/c1-2-11-9-5-3-8(4-6-9)10-7-12/h3-6H,2H2,1H3
• Isómeros SMILES: CCOC1=CC=C(C=C1)N=C=S
• Peso molecular: 179.24
• Reaxy-Rn: 637526
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=637526&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Alkyl aryl ethers Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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 inflamación (°C): >110°C
• Punto de fusión (°C): 57-61°C
• Peso molecular: 179.240 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 179.04 Da
• Monoisotopic Mass: 179.04 Da
• Topological Polar Surface Area: 53.700 Ų
• Heavy Atom Count: 12
• 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 3460-49-9, the molecular formula is C9H9NOS, and the molecular weight is 179.24 g/mol. InChIKey REEKOMRZYJXXNR-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.