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206750-29-0 molecular structure
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ethyl 3-isothiocyanatobutanoate

ChemBase ID: 302291
Molecular Formular: C7H11NO2S
Molecular Mass: 173.23274
Monoisotopic Mass: 173.0510496
SMILES and InChIs

SMILES:
CCOC(=O)CC(C)N=C=S
Canonical SMILES:
CC(N=C=S)CC(=O)OCC
InChI:
InChI=1S/C7H11NO2S/c1-3-10-7(9)4-6(2)8-5-11/h6H,3-4H2,1-2H3
InChIKey:
BJPWLYQGLIRJLZ-UHFFFAOYSA-N

Cite this record

CBID:302291 http://www.chembase.cn/molecule-302291.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-isothiocyanatobutanoate
IUPAC Traditional name
ethyl 3-isothiocyanatobutanoate
Synonyms
3-Isothiocyanatobutyric acid ethyl ester
Ethyl 3-isothiocyanatobutyrate
3-异硫代氰酰丁酸乙酯
CAS Number
206750-29-0
MDL Number
MFCD00041107

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Alfa Aesar L12504 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7039231  LogD (pH = 7.4) 1.7039231 
Log P 1.7039231  Molar Refractivity 46.0496 cm3
Polarizability 18.270834 Å3 Polar Surface Area 38.66 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
87-88°C/5mm expand Show data source
Refractive Index
1.4910 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
P280-P305+P351+P338-P309-P310 expand Show data source
Purity
98+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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