ethyl (2S,1R)-2-isothiocyanatocyclohexanecarboxylate

Base Information

• Chemical Name: ethyl (2S,1R)-2-isothiocyanatocyclohexanecarboxylate
• CAS No.: 336185-30-9
• Molecular Formula: C10H15NO2S
• Molecular Weight: 213.2966
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID70369994
• Mol file: 336185-30-9.mol

Synonyms:ethyl (2S,1R)-2-isothiocyanatocyclohexanecarboxylate;ethyl (1R,2S)-2-isothiocyanatocyclohexane-1-carboxylate;336185-30-9;ST093062;DTXSID70369994;AKOS024286358;Ethyl cis-2-isothiocyanato-1-cyclohexanecarboxylate,97

Chemical Property of ethyl (2S,1R)-2-isothiocyanatocyclohexanecarboxylate

Chemical Property:

• Vapor Pressure: 0.000612mmHg at 25°C
• Boiling Point: 310.1°Cat760mmHg
• Flash Point: 141.4°C
• PSA: 70.75000
• Density: 1.17g/cm³
• LogP: 2.21110
• Storage Temp.: Refrigerator (+4°C)
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 213.08234989
• Heavy Atom Count: 14
• Complexity: 249

Purity/Quality:

98% ^*data from raw suppliers

ETHYL CIS-2-ISOTHIOCYANATO-1-CYCLOHEXANECARBOXYLATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1CCCCC1N=C=S
• Isomeric SMILES: CCOC(=O)[C@@H]1CCCC[C@@H]1N=C=S

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