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4404-51-7 molecular structure
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1-isothiocyanato-2-methylbutane

ChemBase ID: 52493
Molecular Formular: C6H11NS
Molecular Mass: 129.22324
Monoisotopic Mass: 129.06122036
SMILES and InChIs

SMILES:
C(C(CC)C)N=C=S
Canonical SMILES:
CC(CC)CN=C=S
InChI:
InChI=1S/C6H11NS/c1-3-6(2)4-7-5-8/h6H,3-4H2,1-2H3
InChIKey:
MKWQGOSIKKPMLW-UHFFFAOYSA-N

Cite this record

CBID:52493 http://www.chembase.cn/molecule-52493.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-isothiocyanato-2-methylbutane
IUPAC Traditional name
1-isothiocyanato-2-methylbutane
Synonyms
2-Methylbutyl isothiocyanate
1-Isothiocyanato-2-methylbutane
2-Methyl-1-butyl isothiocyanate
2-甲基丁基 硫代异氰酸酯
CAS Number
4404-51-7
MDL Number
MFCD00060414
PubChem SID
162057256
PubChem CID
138225

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7585218  LogD (pH = 7.4) 2.7585218 
Log P 2.7585218  Molar Refractivity 39.6743 cm3
Polarizability 15.680779 Å3 Polar Surface Area 12.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
64°C/1mm expand Show data source
84-86°C/15mm expand Show data source
84-86°C/15mm expand Show data source
Density
0.95 expand Show data source
Storage Warning
IRRITANT expand Show data source
Moisture Sensitive expand Show data source
Toxic/Corrosive/Moisture Sensitive/Store under Argon 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
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
Purity
95% expand Show data source
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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