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206559-36-6 molecular structure
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1-(benzyloxy)-3-isothiocyanatobenzene

ChemBase ID: 51943
Molecular Formular: C14H11NOS
Molecular Mass: 241.30824
Monoisotopic Mass: 241.05613498
SMILES and InChIs

SMILES:
c1(cc(ccc1)OCc1ccccc1)N=C=S
Canonical SMILES:
S=C=Nc1cccc(c1)OCc1ccccc1
InChI:
InChI=1S/C14H11NOS/c17-11-15-13-7-4-8-14(9-13)16-10-12-5-2-1-3-6-12/h1-9H,10H2
InChIKey:
QJLFNDXMZQJMDL-UHFFFAOYSA-N

Cite this record

CBID:51943 http://www.chembase.cn/molecule-51943.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(benzyloxy)-3-isothiocyanatobenzene
IUPAC Traditional name
1-(benzyloxy)-3-isothiocyanatobenzene
Synonyms
3-Benzyloxyphenyl isothiocyanate
3-Benzyloxyphenyl isothiocyanate
3-苯甲氧基异硫氰酸苯酯
CAS Number
206559-36-6
EC Number
000-000-0
MDL Number
MFCD00060374
PubChem SID
162056706
PubChem CID
561446

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 561446 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.561872  LogD (pH = 7.4) 4.561873 
Log P 4.561873  Molar Refractivity 74.1967 cm3
Polarizability 28.17034 Å3 Polar Surface Area 21.59 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
49-51°C expand Show data source
49-51°C expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
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
UN2923 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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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