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4184-73-0 molecular structure
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1-isocyanatononane

ChemBase ID: 139360
Molecular Formular: C10H19NO
Molecular Mass: 169.26396
Monoisotopic Mass: 169.14666423
SMILES and InChIs

SMILES:
CCCCCCCCCN=C=O
Canonical SMILES:
CCCCCCCCCN=C=O
InChI:
InChI=1S/C10H19NO/c1-2-3-4-5-6-7-8-9-11-10-12/h2-9H2,1H3
InChIKey:
DLGUAUVHTOCKTB-UHFFFAOYSA-N

Cite this record

CBID:139360 http://www.chembase.cn/molecule-139360.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-isocyanatononane
IUPAC Traditional name
1-isocyanatononane
Synonyms
Nonyl isocyanate
壬基异氰酸酯
CAS Number
4184-73-0
MDL Number
MFCD03701628
PubChem SID
24874769
162233608
PubChem CID
11275250

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
571946 external link Add to cart Please log in.
Data Source Data ID
PubChem 11275250 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5041227  LogD (pH = 7.4) 3.5041227 
Log P 3.5041227  Molar Refractivity 50.2168 cm3
Polarizability 19.639118 Å3 Polar Surface Area 29.43 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
222-223 °C(lit.) expand Show data source
Flash Point
199.4 °F expand Show data source
93 °C expand Show data source
Density
0.870 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.4350(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38-42 expand Show data source
Safety Statements
23-26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H334-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338-P342 + P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
97% expand Show data source
Linear Formula
CH3(CH2)8NCO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 571946 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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