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50528-86-4 molecular structure
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1-chloro-2-isocyanato-4-(trifluoromethyl)benzene

ChemBase ID: 27637
Molecular Formular: C8H3ClF3NO
Molecular Mass: 221.5637296
Monoisotopic Mass: 220.98552606
SMILES and InChIs

SMILES:
C(c1cc(N=C=O)c(cc1)Cl)(F)(F)F
Canonical SMILES:
O=C=Nc1cc(ccc1Cl)C(F)(F)F
InChI:
InChI=1S/C8H3ClF3NO/c9-6-2-1-5(8(10,11)12)3-7(6)13-4-14/h1-3H
InChIKey:
WEPYOPYMWSHRIW-UHFFFAOYSA-N

Cite this record

CBID:27637 http://www.chembase.cn/molecule-27637.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-2-isocyanato-4-(trifluoromethyl)benzene
IUPAC Traditional name
1-chloro-2-isocyanato-4-(trifluoromethyl)benzene
Synonyms
1-Chloro-2-isocyanato-4-(trifluoromethyl)benzene
CAS Number
50528-86-4
MDL Number
MFCD00037029
PubChem SID
160990944
PubChem CID
2733263

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2733263 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3646946  LogD (pH = 7.4) 3.3646946 
Log P 3.3646946  Molar Refractivity 45.9085 cm3
Polarizability 15.992307 Å3 Polar Surface Area 29.43 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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