4-Ethylphenethyl isocyanate - ≥95% , CAS No.480439-00-7

CAS: 480439-00-7 Cat. No.: E300284 分子式: C₁₁H₁₃NO 分子量: 175.23 EC番号: 693-551-7

GRADE & PURITY ≥95%

Synonyms

4-Ethylphenethyl isocyanate,97% | 4-Ethylphenethyl isocyanate, 97% | 4-Ethylphenethyl isocyanate | 1-ethyl-4-(2-isocyanatoethyl)benzene | DTXSID20404425 | EN300-2000713 | SCHEMBL1148243

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

4-Ethylphenethyl isocyanate,97% | 4-Ethylphenethyl isocyanate, 97% | 4-Ethylphenethyl isocyanate | 1-ethyl-4-(2-isocyanatoethyl)benzene | DTXSID20404425 | EN300-2000713 | SCHEMBL1148243

仕様と純度

≥95%

保管条件

Room temperature

入荷

Normal

純度

≥95%

名前と識別子

カノニカル・スマイル

CCC1=CC=C(C=C1)CCN=C=O

IUPAC Name

1-ethyl-4-(2-isocyanatoethyl)benzene

InChIKey

RBYBLAVTEAMCBH-UHFFFAOYSA-N

INCHI

1S/C11H13NO/c1-2-10-3-5-11(6-4-10)7-8-12-9-13/h3-6H,2,7-8H2,1H3

異性体SMILES

CCC1=CC=C(C=C1)CCN=C=O

WGKドイツ

2

分子量

175.23

Reaxy-Rn

35755531

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=35755531&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Isocyanates Propargyl-type 1,3-dipolar organic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

化学的性質と物理的性質

• 引火点（°F）: 168.8 °F
• 引火点（°C）: 76 °C
• 分子量: 175.230 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 175.1 Da
• Monoisotopic Mass: 175.1 Da
• Topological Polar Surface Area: 29.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 177.000
• 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

よくある質問

What is the purity of this product?

This product is supplied at ≥95% 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 480439-00-7, the molecular formula is C11H13NO, and the molecular weight is 175.23 g/mol. InChIKey RBYBLAVTEAMCBH-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.