Cyclohexanemethyl isocyanate - ≥98% , CAS No.51163-24-7

CAS: 51163-24-7 Cat. No.: C352465 Formula: C₆H₁₁CH₂NCO Molecular Weight: 139.19 EC Number: 625-973-4

GRADE & PURITY ≥98%

Synonyms

cyclohexylmethylisocyanate|Cyclohexanemethyl isocyanate 97|Isocyanatomethylcyclohexane|isocyanatomethyl-cyclohexane|(isocyanatomethyl)cyclohexane|cyclohexylmethyl isocyanate|Cyclohexane, (isocyanatomethyl)-|Cyclohexanemethyl isocyanate

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

cyclohexylmethylisocyanate | Cyclohexanemethyl isocyanate 97 | Isocyanatomethylcyclohexane | isocyanatomethyl-cyclohexane | (isocyanatomethyl)cyclohexane | cyclohexylmethyl isocyanate | Cyclohexane, (isocyanatomethyl)- | Cyclohexanemethyl isocyanate

Specifications & Purity

≥98%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

Pubchem Sid

504762555

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504762555

Canonical Smiles

C1CCC(CC1)CN=C=O

IUPAC Name

isocyanatomethylcyclohexane

InChIKey

DUDXQIXWPJMPRQ-UHFFFAOYSA-N

INCHI

1S/C8H13NO/c10-7-9-6-8-4-2-1-3-5-8/h8H,1-6H2

Isomeric SMILES

C1CCC(CC1)CN=C=O

WGK Germany

3

Molecular Weight

139.19

Reaxy-Rn

774566

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=774566&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Isocyanates

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Isocyanates
• Intermediate Tree Nodes: Not available
• Direct Parent: Isocyanates
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as isocyanates. These are organic compounds containing the isocyanic acid tautomer, HN=C=O, of cyanic acid, HOC#N or its hydrocarbyl derivatives RN=C=O.
• 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

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• x_refractive_index: n20/D 1.4610
• x_flash_point_drop_fahrenheit: 168.8 °F
• x_flash_point_drop_centigrade: 76 °C
• x_boil_point_char: 193-194 °C
• Molecular Weight: 139.190 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 139.1 Da
• Monoisotopic Mass: 139.1 Da
• Topological Polar Surface Area: 29.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 132.000
• 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

Frequently Asked Questions

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 2–8 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 51163-24-7, the molecular formula is C6H11CH2NCO, and the molecular weight is 139.19 g/mol. InChIKey DUDXQIXWPJMPRQ-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.