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4650-60-6 molecular structure
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2-(isothiocyanatomethyl)furan

ChemBase ID: 85789
Molecular Formular: C6H5NOS
Molecular Mass: 139.175
Monoisotopic Mass: 139.00918479
SMILES and InChIs

SMILES:
S=C=NCc1ccco1
Canonical SMILES:
S=C=NCc1ccco1
InChI:
InChI=1S/C6H5NOS/c9-5-7-4-6-2-1-3-8-6/h1-3H,4H2
InChIKey:
ICXYINJACKJQQV-UHFFFAOYSA-N

Cite this record

CBID:85789 http://www.chembase.cn/molecule-85789.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(isothiocyanatomethyl)furan
IUPAC Traditional name
2-(isothiocyanatomethyl)furan
Synonyms
Furfuryl isothiocyanate
2-furylmethyl isothiocyanate
2-(isothiocyanatomethyl)furan
异硫氢酸糠酯
CAS Number
4650-60-6
EC Number
225-079-0
MDL Number
MFCD00014112
Beilstein Number
1281561
PubChem SID
162072905
PubChem CID
78380

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8543698  LogD (pH = 7.4) 1.8543698 
Log P 1.8543698  Molar Refractivity 38.3326 cm3
Polarizability 14.745399 Å3 Polar Surface Area 25.5 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
64-68°C/2mm expand Show data source
Density
1.390 expand Show data source
Refractive Index
1.5655 expand Show data source
Storage Warning
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
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
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
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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