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36810-87-4 molecular structure
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2-(isothiocyanatomethyl)oxolane

ChemBase ID: 52016
Molecular Formular: C6H9NOS
Molecular Mass: 143.20676
Monoisotopic Mass: 143.04048491
SMILES and InChIs

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

Cite this record

CBID:52016 http://www.chembase.cn/molecule-52016.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
36810-87-4
EC Number
000-000-0
MDL Number
MFCD00022476
Beilstein Number
111696
PubChem SID
162056779
PubChem CID
142108

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 142108 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.488239  LogD (pH = 7.4) 1.488239 
Log P 1.488239  Molar Refractivity 39.5838 cm3
Polarizability 15.620298 Å3 Polar Surface Area 21.59 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
122-125°C/18mm expand Show data source
122-125°C/18mm expand Show data source
123°C/18mm expand Show data source
Density
1.12 expand Show data source
1.120 expand Show data source
Refractive Index
1.5350 expand Show data source
Storage Warning
Corrosive/Toxic/Harmful/Lachrymatory/Moisture Sensitive/Store under Argon expand Show data source
IRRITANT-HARMFUL expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
UN Number
UN2922 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Hazard statements
H331-H302-H312-H314-H318 expand Show data source
GHS Precautionary statements
P280-P303+P361+P353-P305+P351+P338-P309-P310 expand Show data source
Purity
98% expand Show data source
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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