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55225-88-2 molecular structure
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1-isocyanato-3-[(trifluoromethyl)sulfanyl]benzene

ChemBase ID: 93058
Molecular Formular: C8H4F3NOS
Molecular Mass: 219.1836696
Monoisotopic Mass: 218.99656941
SMILES and InChIs

SMILES:
S(c1cc(ccc1)N=C=O)C(F)(F)F
Canonical SMILES:
O=C=Nc1cccc(c1)SC(F)(F)F
InChI:
InChI=1S/C8H4F3NOS/c9-8(10,11)14-7-3-1-2-6(4-7)12-5-13/h1-4H
InChIKey:
UKQVTGGTRAIGHZ-UHFFFAOYSA-N

Cite this record

CBID:93058 http://www.chembase.cn/molecule-93058.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-isocyanato-3-[(trifluoromethyl)sulfanyl]benzene
IUPAC Traditional name
1-isocyanato-3-[(trifluoromethyl)sulfanyl]benzene
Synonyms
3-(Trifluoromethylthio)phenyl isocyanate
CAS Number
55225-88-2
MDL Number
MFCD00673057
PubChem SID
162079756
PubChem CID
2733391

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2733391 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.8515277  LogD (pH = 7.4) 3.8515277 
Log P 3.8515277  Molar Refractivity 48.1155 cm3
Polarizability 17.005112 Å3 Polar Surface Area 29.43 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
45°C/0.01mm expand Show data source
Density
1.365 expand Show data source
Storage Warning
Toxic expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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