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745783-79-3 molecular structure
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(2R)-2-isocyanatononane

ChemBase ID: 302674
Molecular Formular: C10H19NO
Molecular Mass: 169.26396
Monoisotopic Mass: 169.14666423
SMILES and InChIs

SMILES:
CCCCCCC[C@@H](C)N=C=O
Canonical SMILES:
CCCCCCC[C@H](N=C=O)C
InChI:
InChI=1S/C10H19NO/c1-3-4-5-6-7-8-10(2)11-9-12/h10H,3-8H2,1-2H3/t10-/m1/s1
InChIKey:
BHXMYHDVDLZHAG-SNVBAGLBSA-N

Cite this record

CBID:302674 http://www.chembase.cn/molecule-302674.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-isocyanatononane
IUPAC Traditional name
(2R)-2-isocyanatononane
Synonyms
(R)-(-)-2-Nonyl isocyanate
(R)-(-)-2-壬基异氰酸酯
CAS Number
745783-79-3
EC Number
000-000-0
MDL Number
MFCD05664081

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) 3.476129  LogD (pH = 7.4) 3.476129 
Log P 3.476129  Molar Refractivity 50.0346 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)
Refractive Index
1.4320 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
P285-P305+P351+P338-P302+P352-P321-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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