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57946-61-9 molecular structure
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4-(2,2,2-trifluoroethoxy)aniline

ChemBase ID: 98241
Molecular Formular: C8H8F3NO
Molecular Mass: 191.1504296
Monoisotopic Mass: 191.05579854
SMILES and InChIs

SMILES:
Nc1ccc(cc1)OCC(F)(F)F
Canonical SMILES:
FC(COc1ccc(cc1)N)(F)F
InChI:
InChI=1S/C8H8F3NO/c9-8(10,11)5-13-7-3-1-6(12)2-4-7/h1-4H,5,12H2
InChIKey:
OXFDNUZWKFKMSB-UHFFFAOYSA-N

Cite this record

CBID:98241 http://www.chembase.cn/molecule-98241.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2,2,2-trifluoroethoxy)aniline
IUPAC Traditional name
4-(2,2,2-trifluoroethoxy)aniline
Synonyms
4-(2,2,2-trifluoroethoxy)aniline
4-(2,2,2-Trifluoroethoxy)aniline 97%
CAS Number
57946-61-9
MDL Number
MFCD00077606
PubChem SID
162084693
PubChem CID
2777119

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2777119 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.858774  H Acceptors
H Donor LogD (pH = 5.5) 1.8920397 
LogD (pH = 7.4) 1.9410819  Log P 1.9417448 
Molar Refractivity 42.6717 cm3 Polarizability 15.237949 Å3
Polar Surface Area 35.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
63-66°C expand Show data source
66 - 68°C expand Show data source
Flash Point
>110°C expand Show data source
Hydrophobicity(logP)
2.292 expand Show data source
Storage Warning
Toxic/Harmful/Irritant/Light Sensitive/Keep Cold 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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