2-(isothiocyanatomethyl)oxolane

• ChemBase ID: 52016
• Molecular Formular: C6H9NOS
• Molecular Mass: 143.20676
• Monoisotopic Mass: 143.04048491
• SMILES: C1CC(OC1)CN=C=S
• Canonical SMILES: S=C=NCC1CCCO1
• InChI: InChI=1S/C6H9NOS/c9-5-7-4-6-2-1-3-8-6/h6H,1-4H2
• InChIKey: CSFIFTGMGITVRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(isothiocyanatomethyl)oxolane
• IUPAC Traditional name: 2-(isothiocyanatomethyl)oxolane
• Synonyms: 2-Tetrahydrofurfuryl isothiocyanate; 2-(Isothiocyanatomethyl)tetrahydrofuran; Tetrahydrofurfuryl isothiocyanate; (Tetrahydrofur-2-yl)methyl isothiocyanate; 2-(Isothiocyanatomethyl)oxolane; 2-(Isothiocyanatomethyl)-1-oxacyclopentane; 2-(Isothiocyanatomethyl)tetrahydrofuran 97%; 异硫氰酸四氢糠酯

Database IDs

• CAS Number: 36810-87-4
• EC Number: 000-000-0
• MDL Number: MFCD00022476
• Beilstein Number: 111696
• PubChem SID: 162056779
• PubChem CID: 142108

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.488239
• LogD (pH = 7.4): 1.488239
• Log P: 1.488239
• Molar Refractivity: 39.5838 cm^3
• Polarizability: 15.620298 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 122-125°C/18mm; 122-125°C/18mm; 123°C/18mm
• Density: 1.12; 1.120
• Refractive Index: 1.5350

Safety Information

• Storage Warning: Corrosive/Toxic/Harmful/Lachrymatory/Moisture Sensitive/Store under Argon; IRRITANT-HARMFUL; 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: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H331-H302-H312-H314-H318
• GHS Precautionary statements: P280-P303+P361+P353-P305+P351+P338-P309-P310

Product Information

• Purity: 98%; 99%