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Cyclohexanemethyl isocyanate - 98%, high purity , CAS No.51163-24-7
Basic Description
Synonyms
cyclohexylmethylisocyanate | BCA16324 | DUDXQIXWPJMPRQ-UHFFFAOYSA-N | Cyclohexanemethyl isocyanate 97 | EN300-272508 | Cyclohexanemethyl isocyanate, 97% | Isocyanatomethylcyclohexane | isocyanatomethyl-cyclohexane | (isocyanatomethyl)cyclohexane | DTXSID
Specifications & Purity
≥98%
Storage Temp
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.
Taxonomic Classification
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.
Names and Identifiers
Pubchem Sid
504762555
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504762555
IUPAC Name
isocyanatomethylcyclohexane
INCHI
InChI=1S/C8H13NO/c10-7-9-6-8-4-2-1-3-5-8/h8H,1-6H2
InChIKey
DUDXQIXWPJMPRQ-UHFFFAOYSA-N
Smiles
C1CCC(CC1)CN=C=O
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=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Sensitivity
Moisture sensitive
Refractive Index
n20/D 1.4610
Flash Point(°F)
168.8 °F
Flash Point(°C)
76 °C
Boil Point(°C)
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
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G2325252