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50528-80-8 molecular structure
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1,3,5-trifluoro-2-isocyanatobenzene

ChemBase ID: 93778
Molecular Formular: C7H2F3NO
Molecular Mass: 173.0920896
Monoisotopic Mass: 173.00884835
SMILES and InChIs

SMILES:
Fc1c(c(cc(c1)F)F)N=C=O
Canonical SMILES:
O=C=Nc1c(F)cc(cc1F)F
InChI:
InChI=1S/C7H2F3NO/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-2H
InChIKey:
XORSGSHLSDFOHP-UHFFFAOYSA-N

Cite this record

CBID:93778 http://www.chembase.cn/molecule-93778.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3,5-trifluoro-2-isocyanatobenzene
IUPAC Traditional name
1,3,5-trifluoro-2-isocyanatobenzene
Synonyms
2,4,6-Trifluorophenyl isocyanate 85%
2,4,6-Trifluorophenyl isocyanate
2,4,6-三氟异氰酸苯酯
CAS Number
50528-80-8
EC Number
000-000-0
MDL Number
MFCD03426028
Beilstein Number
6325663
PubChem SID
162080444
PubChem CID
2783237

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2783237 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3109074  LogD (pH = 7.4) 2.3109074 
Log P 2.3109074  Molar Refractivity 35.7792 cm3
Polarizability 12.119656 Å3 Polar Surface Area 29.43 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Refractive Index
1.4760 expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
Toxic expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
UN3080 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
II expand Show data source
Risk Statements
45-46-10-23-42-48/23/24/25 expand Show data source
Safety Statements
53-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS08 expand Show data source
GHS Hazard statements
H330-H334-H340-H350-H372-H226 expand Show data source
GHS Precautionary statements
P210-P303+P361+P353-P304+P340-P320-P405-P501A expand Show data source
Purity
tech. 85% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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