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428871-73-2 molecular structure
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5-fluoro-2-nitro-4-(trifluoromethyl)aniline

ChemBase ID: 99359
Molecular Formular: C7H4F4N2O2
Molecular Mass: 224.1124728
Monoisotopic Mass: 224.02089026
SMILES and InChIs

SMILES:
Fc1c(cc(c(c1)N)[N+](=O)[O-])C(F)(F)F
Canonical SMILES:
[O-][N+](=O)c1cc(c(cc1N)F)C(F)(F)F
InChI:
InChI=1S/C7H4F4N2O2/c8-4-2-5(12)6(13(14)15)1-3(4)7(9,10)11/h1-2H,12H2
InChIKey:
UTRVMCDXCUQEEJ-UHFFFAOYSA-N

Cite this record

CBID:99359 http://www.chembase.cn/molecule-99359.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-fluoro-2-nitro-4-(trifluoromethyl)aniline
IUPAC Traditional name
5-fluoro-2-nitro-4-(trifluoromethyl)aniline
Synonyms
5-Fluoro-2-nitro-4-(trifluoromethyl)aniline
2-Amino-4-fluoro-5-(trifluoromethyl)nitrobenzene
4-Amino-2-fluoro-5-nitrobenzotrifluoride
CAS Number
428871-73-2
MDL Number
MFCD09907681
PubChem SID
162085627
PubChem CID
10680625

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC6958 external link Add to cart Please log in.
Data Source Data ID
PubChem 10680625 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.925055  H Acceptors
H Donor LogD (pH = 5.5) 2.7548544 
LogD (pH = 7.4) 2.7548544  Log P 2.7548544 
Molar Refractivity 44.2732 cm3 Polarizability 14.786552 Å3
Polar Surface Area 71.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
137-140°C expand Show data source
Storage Warning
Toxic/Keep Cold expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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