({[(1S,2S)-2-isothiocyanatocyclohexyl]oxy}methyl)benzene

• ChemBase ID: 302640
• Molecular Formular: C14H17NOS
• Molecular Mass: 247.35588
• Monoisotopic Mass: 247.10308517
• SMILES: c1ccc(cc1)CO[C@H]1CCCC[C@@H]1N=C=S
• Canonical SMILES: S=C=N[C@H]1CCCC[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C14H17NOS/c17-11-15-13-8-4-5-9-14(13)16-10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-10H2/t13-,14-/m0/s1
• InChIKey: DNRPSBSMXLYTQF-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[(1S,2S)-2-isothiocyanatocyclohexyl]oxy}methyl)benzene
• IUPAC Traditional name: ({[(1S,2S)-2-isothiocyanatocyclohexyl]oxy}methyl)benzene
• Synonyms: (1S,2S)-(+)-2-Benzyloxycyclohexyl isothiocyanate; (1S,2S)-(+)-2-苄氧基环己基硫代异氰酸酯

Database IDs

• CAS Number: 737000-89-4
• MDL Number: MFCD05664047

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.161617
• LogD (pH = 7.4): 4.161617
• Log P: 4.161617
• Molar Refractivity: 73.0686 cm^3
• Polarizability: 28.91836 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-36°C
• Density: 1.106
• Refractive Index: 1.5674

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2923
• 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: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 97%