[(1S)-1-isothiocyanatoethyl]cyclohexane

• ChemBase ID: 302643
• Molecular Formular: C9H15NS
• Molecular Mass: 169.2871
• Monoisotopic Mass: 169.09252049
• SMILES: C[C@@H](C1CCCCC1)N=C=S
• Canonical SMILES: C[C@@H](C1CCCCC1)N=C=S
• InChI: InChI=1S/C9H15NS/c1-8(10-7-11)9-5-3-2-4-6-9/h8-9H,2-6H2,1H3/t8-/m0/s1
• InChIKey: KMMWHCFHXACMCZ-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S)-1-isothiocyanatoethyl]cyclohexane
• IUPAC Traditional name: [(1S)-1-isothiocyanatoethyl]cyclohexane
• Synonyms: (S)-(+)-1-Cyclohexylethyl isothiocyanate; (S)-(+)-1-环己乙基硫代异氰酸酯

Database IDs

• CAS Number: 737000-92-9
• EC Number: 000-000-0
• MDL Number: MFCD05664050

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6005085
• LogD (pH = 7.4): 3.6005085
• Log P: 3.6005085
• Molar Refractivity: 51.4929 cm^3
• Polarizability: 20.480062 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.004
• Refractive Index: 1.5268

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2922
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%