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2713-73-7 molecular structure
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2-ethoxy-5-(trifluoromethyl)aniline

ChemBase ID: 19726
Molecular Formular: C9H10F3NO
Molecular Mass: 205.1770096
Monoisotopic Mass: 205.07144861
SMILES and InChIs

SMILES:
C(c1cc(c(cc1)OCC)N)(F)(F)F
Canonical SMILES:
CCOc1ccc(cc1N)C(F)(F)F
InChI:
InChI=1S/C9H10F3NO/c1-2-14-8-4-3-6(5-7(8)13)9(10,11)12/h3-5H,2,13H2,1H3
InChIKey:
LIQQEMLFIDADRH-UHFFFAOYSA-N

Cite this record

CBID:19726 http://www.chembase.cn/molecule-19726.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethoxy-5-(trifluoromethyl)aniline
IUPAC Traditional name
2-ethoxy-5-(trifluoromethyl)aniline
Synonyms
2-Ethoxy-5-(trifluoromethyl)aniline
CAS Number
2713-73-7
MDL Number
MFCD01422864
PubChem SID
160983033
PubChem CID
1249327

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1249327 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2187293  LogD (pH = 7.4) 2.2212725 
Log P 2.2213051  Molar Refractivity 47.9439 cm3
Polarizability 17.016678 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)
Hydrophobicity(logP)
3.049 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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