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64505-12-0 molecular structure
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ethyl 2-isocyanato-4-(methylsulfanyl)butanoate

ChemBase ID: 302314
Molecular Formular: C8H13NO3S
Molecular Mass: 203.25872
Monoisotopic Mass: 203.06161428
SMILES and InChIs

SMILES:
CCOC(=O)C(CCSC)N=C=O
Canonical SMILES:
CSCCC(C(=O)OCC)N=C=O
InChI:
InChI=1S/C8H13NO3S/c1-3-12-8(11)7(9-6-10)4-5-13-2/h7H,3-5H2,1-2H3
InChIKey:
IWXRXGRHXXLVHJ-UHFFFAOYSA-N

Cite this record

CBID:302314 http://www.chembase.cn/molecule-302314.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-isocyanato-4-(methylsulfanyl)butanoate
IUPAC Traditional name
ethyl 2-isocyanato-4-(methylsulfanyl)butanoate
Synonyms
2-Isocyanato-4-(methylthio)butyric acid ethyl ester
Ethyl 2-isocyanato-4-(methylthio)butyrate
2-异氰酰-4-(甲基硫代)丁酸乙酯
CAS Number
64505-12-0
MDL Number
MFCD00078433
Beilstein Number
1710840

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1582584  LogD (pH = 7.4) 1.1582584 
Log P 1.1582584  Molar Refractivity 50.5231 cm3
Polarizability 19.853312 Å3 Polar Surface Area 55.73 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
155°C/24mm expand Show data source
Refractive Index
1.4780 expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN2206 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/22-36/37/38-42 expand Show data source
Safety Statements
23-26-36/37-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS Hazard statements
H331-H302-H315-H319-H335-H334 expand Show data source
GHS Precautionary statements
P260-P280H-P305+P351+P338-P309-P310 expand Show data source
Purity
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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