3-Phenylpropyl isocyanate - ≥95% , CAS No.68664-23-3

CAS: 68664-23-3 Cat. No.: B301366 Summenformel: C₁₀H₁₁NO Molekulargewicht: 161.20 EG-Nummer: 689-568-4

GRADE & PURITY ≥95%

Synonyms

EN300-1265390 | SCHEMBL1149239 | WPABAKMRZCBXTO-UHFFFAOYSA-N | DTXSID10392382 | 1-(3-isocyanatopropyl)benzene | MFCD04039909 | 3-Phenylpropyl isocyanate, 97% | F2160-0021 | (3-isocyanatopropyl)benzene | (3-Isocyanato-propyl)-benzene | (3-isocyanatopropyl)

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyme

EN300-1265390 | SCHEMBL1149239 | WPABAKMRZCBXTO-UHFFFAOYSA-N | DTXSID10392382 | 1-(3-isocyanatopropyl)benzene | MFCD04039909 | 3-Phenylpropyl isocyanate, 97% | F2160-0021 | (3-isocyanatopropyl)benzene | (3-Isocyanato-propyl)-benzene | (3-isocyanatopropyl)

Spezifikationen & Reinheit

≥95%

Storage

Argon charged,Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

Pubchem Sid

488194395

Kanonisches Lächeln

C1=CC=C(C=C1)CCCN=C=O

IUPAC Name

3-isocyanatopropylbenzene

InChIKey

WPABAKMRZCBXTO-UHFFFAOYSA-N

INCHI

1S/C10H11NO/c12-9-11-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2

Isomere SMILES

C1=CC=C(C=C1)CCCN=C=O

WGK Deutschland

3

Molekulargewicht

161.20

Reaxy-Rn

3247693

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3247693&ln=

Taxonomic Classification

Taxonomy Tree

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

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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Moisture sensitive
• Brechungsindex: 1.5160 (lit.)
• Siedepunkt (°C): 238-239°C
• Molekulargewicht: 161.200 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 161.084 Da
• Monoisotopic Mass: 161.084 Da
• Topological Polar Surface Area: 29.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 155.000
• 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

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 68664-23-3, the molecular formula is C10H11NO, and the molecular weight is 161.20 g/mol. InChIKey WPABAKMRZCBXTO-UHFFFAOYSA-N.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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.

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.