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

• ChemBase ID: 302642
• Molecular Formular: C13H15NOS
• Molecular Mass: 233.3293
• Monoisotopic Mass: 233.08743511
• SMILES: c1ccc(cc1)CO[C@H]1CCC[C@@H]1N=C=S
• Canonical SMILES: S=C=N[C@H]1CCC[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C13H15NOS/c16-10-14-12-7-4-8-13(12)15-9-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-9H2/t12-,13-/m0/s1
• InChIKey: XPXSISUCDSDZAB-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 737000-91-8
• EC Number: 000-000-0
• MDL Number: MFCD05664049

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.717048
• LogD (pH = 7.4): 3.717048
• Log P: 3.717048
• Molar Refractivity: 68.4676 cm^3
• Polarizability: 27.072636 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.115
• Refractive Index: 1.5705

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%