Cyclohexylmethyl isothiocyanate - ≥97% , CAS No.52395-66-1

CAS: 52395-66-1 Cat. No.: C140404 Molecular Weight: 155.26 EC Number: 622-930-1

GRADE & PURITY ≥97%

Synonyms

SCHEMBL1448756 | AS-61174 | Cyclohexylmethyl isothiocyanate | DTXSID80200405 | BP-12936 | NSC400136 | NSC-400136 | isothiocyanatomethylcyclohexane | Cyclohexanemethyl isothiocyanate | Cyclohexylmethyl isothiocyanate, 97% | (Isothiocyanatomethyl)cyclohexan

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

SCHEMBL1448756 | AS-61174 | Cyclohexylmethyl isothiocyanate | DTXSID80200405 | BP-12936 | NSC400136 | NSC-400136 | isothiocyanatomethylcyclohexane | Cyclohexanemethyl isothiocyanate | Cyclohexylmethyl isothiocyanate, 97% | (Isothiocyanatomethyl)cyclohexan

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CCC(CC1)CN=C=S
• IUPAC Name: isothiocyanatomethylcyclohexane
• InChIKey: RYBJNWIQNLZNPE-UHFFFAOYSA-N
• INCHI: 1S/C8H13NS/c10-7-9-6-8-4-2-1-3-5-8/h8H,1-6H2
• Isomeric SMILES: C1CCC(CC1)CN=C=S
• WGK Germany: 3
• Molecular Weight: 155.26
• Reaxy-Rn: 2079123
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2079123&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Isothiocyanates

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Isothiocyanates
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isothiocyanates
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S.
• 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

Associated Targets(Human)

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Heat sensitive ;Moisture sensitive
• Refractive Index: 1.534
• Flash Point(°F): >230 °F
• Flash Point(°C): >110 °C
• Boil Point(°C): 222-223 °C
• Molecular Weight: 155.260 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 155.077 Da
• Monoisotopic Mass: 155.077 Da
• Topological Polar Surface Area: 44.500 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