Cyclohexyl isothiocyanate - ≥98%(GC) , CAS No.1122-82-3

CAS: 1122-82-3 Cat. No.: C140271 Molecular Weight: 141.23 Beilstein Registry Number: 774525 EC Number: 214-361-9

GRADE & PURITY ≥98%(GC)

Synonyms

Isothiocyanic acid, cyclohexyl ester | Cyclohexane, isothiocyanato- | EINECS 214-361-9 | F0001-0272 | NSC 60129 | Cyclohexyl-isothiocyanat [German] | cylcohexyl isothiocyanate | Cyclohexyl isothiocyanate, 98% | Cyclohexyl-isothiocyanat | AKOS000120219 |

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

Isothiocyanic acid, cyclohexyl ester | Cyclohexane, isothiocyanato- | EINECS 214-361-9 | F0001-0272 | NSC 60129 | Cyclohexyl-isothiocyanat [German] | cylcohexyl isothiocyanate | Cyclohexyl isothiocyanate, 98% | Cyclohexyl-isothiocyanat | AKOS000120219 |

Specifications & Purity

≥98%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Canonical Smiles: C1CCC(CC1)N=C=S
• IUPAC Name: isothiocyanatocyclohexane
• InChIKey: MZSJGCPBOVTKHR-UHFFFAOYSA-N
• INCHI: 1S/C7H11NS/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2
• Isomeric SMILES: C1CCC(CC1)N=C=S
• WGK Germany: 3
• RTECS: NX8480000
• Molecular Weight: 141.23
• Beilstein: 774525
• Reaxy-Rn: 774525
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=774525&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

Chemical and Physical Properties

• Sensitivity: Moisture sensitive.
• Refractive Index: 1.5330-1.5390
• Flash Point(°F): 203 °F
• Flash Point(°C): 95 °C
• Boil Point(°C): 219 °C
• Molecular Weight: 141.240 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 141.061 Da
• Monoisotopic Mass: 141.061 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 121.000
• 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

References

1. Xiaopei Li, Xianxu Chu, Kefan Ying, Xi Chen, Peng Sun, Haiyun Xu, Lu Li, Jie Zhang, Wenjuan Li.  (2025)  Synthesis of Novel Organic Ni (II) N-isonicotinoylhydrazine-Carbothioamide Complexes and their Application in the Oxygen Evolution Reactions.  Inorganic Chemistry Frontiers,      [PMID:] [10.1039/D5QI00033E]