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131074-55-0 molecular structure
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1-[(1S)-1-isothiocyanatoethyl]naphthalene

ChemBase ID: 302627
Molecular Formular: C13H11NS
Molecular Mass: 213.29814
Monoisotopic Mass: 213.06122036
SMILES and InChIs

SMILES:
C[C@@H](c1cccc2c1cccc2)N=C=S
Canonical SMILES:
S=C=N[C@H](c1cccc2c1cccc2)C
InChI:
InChI=1S/C13H11NS/c1-10(14-9-15)12-8-4-6-11-5-2-3-7-13(11)12/h2-8,10H,1H3/t10-/m0/s1
InChIKey:
PGJWLIIUEIYCSF-JTQLQIEISA-N

Cite this record

CBID:302627 http://www.chembase.cn/molecule-302627.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(1S)-1-isothiocyanatoethyl]naphthalene
IUPAC Traditional name
1-[(1S)-1-isothiocyanatoethyl]naphthalene
Synonyms
(S)-(+)-1-(1-Naphthyl)ethyl isothiocyanate
(S)-(+)-1-(1-萘基)乙基 硫代异氰酸酯
CAS Number
131074-55-0
EC Number
000-000-0
MDL Number
MFCD04039333
Beilstein Number
8682202

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) 4.200175  LogD (pH = 7.4) 4.200175 
Log P 4.200175  Molar Refractivity 66.8107 cm3
Polarizability 27.401531 Å3 Polar Surface Area 12.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Density
1.154 expand Show data source
Refractive Index
1.6540 expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
UN Number
UN2922 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
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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