isothiocyanatocyclopentane

• ChemBase ID: 86970
• Molecular Formular: C6H9NS
• Molecular Mass: 127.20736
• Monoisotopic Mass: 127.04557029
• SMILES: N(=C=S)C1CCCC1
• Canonical SMILES: S=C=NC1CCCC1
• InChI: InChI=1S/C6H9NS/c8-5-7-6-3-1-2-4-6/h6H,1-4H2
• InChIKey: PJOODZCPFADLCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isothiocyanatocyclopentane
• IUPAC Traditional name: isothiocyanatocyclopentane
• Synonyms: Isothiocyanatocyclopentane; Cyclopentyl isothiocyanate; Cyclopentyl isothiocyanate; isothiocyanatocyclopentane; 环戊基异硫氰酸酯

Database IDs

• CAS Number: 33522-03-1
• EC Number: 000-000-0
• MDL Number: MFCD00040877
• Beilstein Number: 2715701
• PubChem SID: 162074086
• PubChem CID: 141792

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.424352
• LogD (pH = 7.4): 2.424352
• Log P: 2.424352
• Molar Refractivity: 37.7423 cm^3
• Polarizability: 14.941386 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 75-76°C/10mm; 92-94°C/15mm
• Density: 1.030
• Refractive Index: 1.5230
• Hydrophobicity(logP): 2.638

Safety Information

• Storage Warning: Moisture Sensitive; Toxic/Harmful/Store under Argon
• 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: 95%; 97%; 98%