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133915-26-1 molecular structure
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2-(2,2,2-trifluoroethoxy)acetonitrile

ChemBase ID: 252714
Molecular Formular: C4H4F3NO
Molecular Mass: 139.0758696
Monoisotopic Mass: 139.02449841
SMILES and InChIs

SMILES:
C(F)(F)(F)COCC#N
Canonical SMILES:
N#CCOCC(F)(F)F
InChI:
InChI=1S/C4H4F3NO/c5-4(6,7)3-9-2-1-8/h2-3H2
InChIKey:
DZSRLWBIKNKIHO-UHFFFAOYSA-N

Cite this record

CBID:252714 http://www.chembase.cn/molecule-252714.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,2,2-trifluoroethoxy)acetonitrile
IUPAC Traditional name
2-(2,2,2-trifluoroethoxy)acetonitrile
Synonyms
(2,2,2-trifluoroethoxy)acetonitrile
CAS Number
133915-26-1
MDL Number
MFCD08444505
PubChem SID
164308624
PubChem CID
14880147

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-25792 external link Add to cart Please log in.
Data Source Data ID
PubChem 14880147 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.6155779  LogD (pH = 7.4) 0.6155779 
Log P 0.6155779  Molar Refractivity 23.5265 cm3
Polarizability 8.482161 Å3 Polar Surface Area 33.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.472 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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