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1173022-52-0 molecular structure
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1-isocyanatopropane; silanone

ChemBase ID: 147030
Molecular Formular: C4H9NO2Si
Molecular Mass: 131.20526
Monoisotopic Mass: 131.04025507
SMILES and InChIs

SMILES:
CCCN=C=O.O=[SiH2]
Canonical SMILES:
CCCN=C=O.O=[SiH2]
InChI:
InChI=1S/C4H7NO.H2OSi/c1-2-3-5-4-6;1-2/h2-3H2,1H3;2H2
InChIKey:
VJKPPUHZXUJVKY-UHFFFAOYSA-N

Cite this record

CBID:147030 http://www.chembase.cn/molecule-147030.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-isocyanatopropane; silanone
IUPAC Traditional name
propane, 1-isocyanato-; silicon monoxide
Synonyms
Isocyanate-3 functionalized silica gel
3-(Isocyanato)propyl-functionalized silica gel
异氰酸酯-3 官能化硅胶
3-(异氰酸基)丙基-官能化硅胶
CAS Number
1173022-52-0
MDL Number
MFCD03095967
PubChem SID
162241222
24878248
PubChem CID
16217002

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
537780 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217002 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.8367108  LogD (pH = 7.4) 0.8367108 
Log P 0.8367108  Molar Refractivity 22.6108 cm3
Polarizability 8.610643 Å3 Polar Surface Area 29.43 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Particle Size
200-400 mesh expand Show data source
Pore Size
60 Å pore size expand Show data source
Surface Area
500 m2/g expand Show data source
Extent of Labeling
1.2 mmol/g loading expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 537780 external link
Application
Scavenges primary and secondary amines and alcohols.
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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