Home > Compound List > Compound details
14565-32-3 molecular structure
click picture or here to close

trifluoroethanecarbonyl isocyanate

ChemBase ID: 229079
Molecular Formular: C3F3NO2
Molecular Mass: 139.0328096
Monoisotopic Mass: 138.98811291
SMILES and InChIs

SMILES:
C(C(=O)N=C=O)(F)(F)F
Canonical SMILES:
O=C=NC(=O)C(F)(F)F
InChI:
InChI=1S/C3F3NO2/c4-3(5,6)2(9)7-1-8
InChIKey:
GDCXCDOQEWMQSO-UHFFFAOYSA-N

Cite this record

CBID:229079 http://www.chembase.cn/molecule-229079.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trifluoroethanecarbonyl isocyanate
IUPAC Traditional name
trifluoroethanecarbonyl isocyanate
Synonyms
Trifluoro-acetyl isocyanate
CAS Number
14565-32-3
MDL Number
MFCD01320688
PubChem SID
164284989
PubChem CID
2733477

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-01256 external link Add to cart Please log in.
Data Source Data ID
PubChem 2733477 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.40253803  LogD (pH = 7.4) 0.40253803 
Log P 0.40253803  Molar Refractivity 18.8176 cm3
Polarizability 7.0679903 Å3 Polar Surface Area 46.5 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
16 - 18°C expand Show data source
Hydrophobicity(logP)
-0.739 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle