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123344-02-5 molecular structure
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2,4-difluoro-5-nitroaniline

ChemBase ID: 180091
Molecular Formular: C6H4F2N2O2
Molecular Mass: 174.1049664
Monoisotopic Mass: 174.02408382
SMILES and InChIs

SMILES:
Nc1c(cc(c(c1)[N+](=O)[O-])F)F
Canonical SMILES:
[O-][N+](=O)c1cc(N)c(cc1F)F
InChI:
InChI=1S/C6H4F2N2O2/c7-3-1-4(8)6(10(11)12)2-5(3)9/h1-2H,9H2
InChIKey:
LYWNQLCSOFZLOR-UHFFFAOYSA-N

Cite this record

CBID:180091 http://www.chembase.cn/molecule-180091.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-difluoro-5-nitroaniline
IUPAC Traditional name
2,4-difluoro-5-nitroaniline
Synonyms
2,4-Difluoro-5-nitroaniline
CAS Number
123344-02-5
MDL Number
MFCD04038395
PubChem SID
164236001
PubChem CID
2758312

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2758312 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 38.5159 cm3 Polarizability 13.047325 Å3
Polar Surface Area 71.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 17.345999 
H Acceptors H Donor
LogD (pH = 5.5) 1.369706  LogD (pH = 7.4) 1.369708 
Log P 1.369708 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
98 - 100°C expand Show data source
Hydrophobicity(logP)
1.296 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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