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745784-13-8 molecular structure
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({[(1R,2R)-2-isocyanatocyclohexyl]oxy}methyl)benzene

ChemBase ID: 302695
Molecular Formular: C14H17NO2
Molecular Mass: 231.29028
Monoisotopic Mass: 231.12592879
SMILES and InChIs

SMILES:
c1ccc(cc1)CO[C@@H]1CCCC[C@H]1N=C=O
Canonical SMILES:
O=C=N[C@@H]1CCCC[C@H]1OCc1ccccc1
InChI:
InChI=1S/C14H17NO2/c16-11-15-13-8-4-5-9-14(13)17-10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-10H2/t13-,14-/m1/s1
InChIKey:
HWVZRVVQFLEXHN-ZIAGYGMSSA-N

Cite this record

CBID:302695 http://www.chembase.cn/molecule-302695.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
({[(1R,2R)-2-isocyanatocyclohexyl]oxy}methyl)benzene
IUPAC Traditional name
({[(1R,2R)-2-isocyanatocyclohexyl]oxy}methyl)benzene
Synonyms
(1R,2R)-(-)-2-Benzyloxycyclohexyl isocyanate
(1R,2R)-(-)-2-苄氧基环己基异氰酸酯
CAS Number
745784-13-8
MDL Number
MFCD05664133

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) 3.049347  LogD (pH = 7.4) 3.049347 
Log P 3.049347  Molar Refractivity 65.0777 cm3
Polarizability 25.509945 Å3 Polar Surface Area 38.66 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
35-37°C expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN2811 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
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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