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84381-54-4 molecular structure
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N,N-diethyl-4-isothiocyanatoaniline

ChemBase ID: 7784
Molecular Formular: C11H14N2S
Molecular Mass: 206.30726
Monoisotopic Mass: 206.08776946
SMILES and InChIs

SMILES:
C(=Nc1ccc(N(CC)CC)cc1)=S
Canonical SMILES:
S=C=Nc1ccc(cc1)N(CC)CC
InChI:
InChI=1S/C11H14N2S/c1-3-13(4-2)11-7-5-10(6-8-11)12-9-14/h5-8H,3-4H2,1-2H3
InChIKey:
PGWXUTHWTCRUAM-UHFFFAOYSA-N

Cite this record

CBID:7784 http://www.chembase.cn/molecule-7784.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N,N-diethyl-4-isothiocyanatoaniline
IUPAC Traditional name
N,N-diethyl-4-isothiocyanatoaniline
Synonyms
4-Diethylaminophenyl isothiocyanate
4-Diethylaminophenyl isothiocyanate
4-二乙氨基苯基异硫氰酸酯
CAS Number
84381-54-4
EC Number
000-000-0
MDL Number
MFCD00041094
Beilstein Number
3268361
PubChem SID
160971091
PubChem CID
145027

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 145027 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P 3.8167307  Molar Refractivity 67.0467 cm3
Polarizability 24.560389 Å3 Polar Surface Area 15.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
LogD (pH = 5.5) 3.7534318  LogD (pH = 7.4) 3.8158736 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
27-29°C expand Show data source
30-33°C expand Show data source
Boiling Point
147-148°C/1.2mm expand Show data source
147-148°C/1.2mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
Refractive Index
1.6685 expand Show data source
Storage Warning
KEEP COLD, LACHRYMATOR, TOXIC, CORROSIVE 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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