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363-95-1 molecular structure
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1-nitro-4-[4-nitro-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene

ChemBase ID: 100816
Molecular Formular: C14H6F6N2O4
Molecular Mass: 380.1988592
Monoisotopic Mass: 380.023176
SMILES and InChIs

SMILES:
FC(c1cc(ccc1[N+](=O)[O-])c1ccc(c(c1)C(F)(F)F)[N+](=O)[O-])(F)F
Canonical SMILES:
[O-][N+](=O)c1ccc(cc1C(F)(F)F)c1ccc(c(c1)C(F)(F)F)[N+](=O)[O-]
InChI:
InChI=1S/C14H6F6N2O4/c15-13(16,17)9-5-7(1-3-11(9)21(23)24)8-2-4-12(22(25)26)10(6-8)14(18,19)20/h1-6H
InChIKey:
XTBWIABPTZDUPM-UHFFFAOYSA-N

Cite this record

CBID:100816 http://www.chembase.cn/molecule-100816.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-nitro-4-[4-nitro-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene
IUPAC Traditional name
1-nitro-4-[4-nitro-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene
Synonyms
3,3'-Bis(trifluoromethyl)-4,4'-dinitrobiphenyl
4,4'-Dinitro-3,3'-bis(trifluoromethyl)-1,1'-biphenyl
CAS Number
363-95-1
MDL Number
MFCD08282786
PubChem SID
162086651
PubChem CID
12353998

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12353998 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.2561364  LogD (pH = 7.4) 5.2561364 
Log P 5.2561364  Molar Refractivity 75.7826 cm3
Polarizability 27.749172 Å3 Polar Surface Area 86.28 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant 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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