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4430-43-7 molecular structure
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1-isothiocyanatononane

ChemBase ID: 52004
Molecular Formular: C10H19NS
Molecular Mass: 185.32956
Monoisotopic Mass: 185.12382061
SMILES and InChIs

SMILES:
C(CCCCCCCC)N=C=S
Canonical SMILES:
CCCCCCCCCN=C=S
InChI:
InChI=1S/C10H19NS/c1-2-3-4-5-6-7-8-9-11-10-12/h2-9H2,1H3
InChIKey:
GSAYWRFRZHSPQB-UHFFFAOYSA-N

Cite this record

CBID:52004 http://www.chembase.cn/molecule-52004.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-isothiocyanatononane
IUPAC Traditional name
1-isothiocyanatononane
Synonyms
Nonyl isothiocyanate
1-Nonyl isothiocyanate
1-异氰硫酸壬酯
CAS Number
4430-43-7
EC Number
000-000-0
MDL Number
MFCD00041141
Beilstein Number
1761894
PubChem SID
162056767
PubChem CID
123217

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 123217 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.6163926  LogD (pH = 7.4) 4.6163926 
Log P 4.6163926  Molar Refractivity 58.2077 cm3
Polarizability 23.0678 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
119-120°C/30mm expand Show data source
120°C/30mm expand Show data source
Density
0.89 expand Show data source
0.890 expand Show data source
Refractive Index
1.4910 expand Show data source
Storage Warning
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
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A 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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