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206559-46-8 molecular structure
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4-bromo-1-isothiocyanato-2-(trifluoromethyl)benzene

ChemBase ID: 6997
Molecular Formular: C8H3BrF3NS
Molecular Mass: 282.0803296
Monoisotopic Mass: 280.91216676
SMILES and InChIs

SMILES:
c1(c(ccc(c1)Br)N=C=S)C(F)(F)F
Canonical SMILES:
S=C=Nc1ccc(cc1C(F)(F)F)Br
InChI:
InChI=1S/C8H3BrF3NS/c9-5-1-2-7(13-4-14)6(3-5)8(10,11)12/h1-3H
InChIKey:
GWLIKBAQYRDIID-UHFFFAOYSA-N

Cite this record

CBID:6997 http://www.chembase.cn/molecule-6997.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-1-isothiocyanato-2-(trifluoromethyl)benzene
IUPAC Traditional name
4-bromo-1-isothiocyanato-2-(trifluoromethyl)benzene
Synonyms
4-Bromo-2-trifluoromethylphenyl isothiocyanate
4-Bromo-2-(trifluoromethyl)phenyl isothiocyanate
4-溴-2-三氟甲基-苯基硫代异氰酸酯
CAS Number
206559-46-8
186589-12-8
EC Number
000-000-0
MDL Number
MFCD00041086
Beilstein Number
6923715
PubChem SID
160970304
PubChem CID
624649

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 624649 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.6416717  LogD (pH = 7.4) 4.641672 
Log P 4.641672  Molar Refractivity 56.7174 cm3
Polarizability 20.200035 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)
Boiling Point
129-130°C/7mm expand Show data source
130°C/7mm expand Show data source
Density
1.67 expand Show data source
Refractive Index
1.6130 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
UN2922 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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