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50618-92-3 molecular structure
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4-fluoro-1-[2-(4-fluoro-2-nitrophenyl)ethyl]-2-nitrobenzene

ChemBase ID: 139028
Molecular Formular: C14H10F2N2O4
Molecular Mass: 308.2370064
Monoisotopic Mass: 308.06086325
SMILES and InChIs

SMILES:
c1cc(c(cc1F)[N+](=O)[O-])CCc1ccc(cc1[N+](=O)[O-])F
Canonical SMILES:
Fc1ccc(c(c1)[N+](=O)[O-])CCc1ccc(cc1[N+](=O)[O-])F
InChI:
InChI=1S/C14H10F2N2O4/c15-11-5-3-9(13(7-11)17(19)20)1-2-10-4-6-12(16)8-14(10)18(21)22/h3-8H,1-2H2
InChIKey:
NRDWMCMPPQKQMY-UHFFFAOYSA-N

Cite this record

CBID:139028 http://www.chembase.cn/molecule-139028.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-fluoro-1-[2-(4-fluoro-2-nitrophenyl)ethyl]-2-nitrobenzene
IUPAC Traditional name
4-fluoro-1-[2-(4-fluoro-2-nitrophenyl)ethyl]-2-nitrobenzene
Synonyms
4,4′-Difluoro-2,2′-dinitrobibenzyl
4,4′-二氟-2,2′-二硝基联苄
CAS Number
50618-92-3
MDL Number
MFCD00007201
PubChem SID
162233279
PubChem CID
96921

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 96921 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.6749806  LogD (pH = 7.4) 4.6749806 
Log P 4.6749806  Molar Refractivity 75.4784 cm3
Polarizability 26.754929 Å3 Polar Surface Area 91.64 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Empirical Formula (Hill Notation)
C14H10F2N2O4 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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